CAS No.: 169545-27-1 — (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (IRL 2500)

1. Primary Information

English name:	(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CAS No.:	169545-27-1
Molecular formula:	C₃₆H₃₅N₃O₄
Molecular weight:	573.7 g/mol
SMILES:	CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C
Structural class:
Other identifiers:	IRL 2500 IRL-2500 N-(3,5-dimethylbenzoyl)-N-methyl-(4-phenylphenyl)alanyl-tryptophan

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	97%	1440	-20℃	in stock	-
Kehua Intelligence	10mg	97%	2080	-20℃	in stock	-
Kehua Intelligence	25mg	97%	3600	-20℃	in stock	-
Kehua Intelligence	100mg	97%	10800	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 78 82 0 1 0 0 0 0 0999 V2000 -1.4409 0.7882 2.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.2968 1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 -2.3246 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 4.4141 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -1.5013 1.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.2217 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 1.6296 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -1.0787 1.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9868 2.6647 0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8484 -1.8929 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 3.2842 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.3971 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 2.8120 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 -1.8326 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 3.4176 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.6514 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 1.7233 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 -1.9611 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -1.4427 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 3.2218 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -0.8335 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -2.7773 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 4.5401 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -2.0031 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 2.9528 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -1.7221 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -0.7778 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -2.7217 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 4.8537 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 4.0709 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 -3.1521 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -0.8934 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -3.1925 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -0.9336 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -1.6635 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -2.0832 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 -4.4216 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 0.2522 -3.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -2.3519 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -0.9194 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 -2.2959 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -0.8637 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -1.5519 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -1.1745 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 2.9363 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -2.9476 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.5896 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 3.0477 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 4.3789 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 0.8038 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 0.9984 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -0.4090 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -1.8169 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -2.0631 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 0.9125 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -0.0971 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -3.5574 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 5.1601 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 2.3436 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 0.0076 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -3.4646 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 5.7180 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 4.3323 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 -4.0145 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -0.0047 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -2.1146 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 2.7001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -4.9327 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -5.1107 -3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -4.1794 -3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 1.1761 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 0.3752 -4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 0.1340 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -2.9367 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 -0.3779 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -2.8317 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -0.2841 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -1.5084 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 2 67 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 50 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 55 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 25 2 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 27 1 0 0 0 0 21 56 1 0 0 0 0 22 28 2 0 0 0 0 22 57 1 0 0 0 0 23 29 1 0 0 0 0 23 58 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 66 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 41 1 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 43 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

4.2 InChI

InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1

4.3 InChIKey

UZDORQWMYRRLQV-JHOUSYSJSA-N

4.4 Canonical SMILES

CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C

4.5 Isomeric SMILES

CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)