3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
1.7920 0.6490 -1.8247 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 -3.7282 1.0876 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 3.4691 0.8527 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 3.1127 -0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 -2.7565 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5763 -1.5250 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -4.1733 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 -4.3992 0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 2.7996 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 4.4708 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 1.5840 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 -1.8104 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 1.7791 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 2.4622 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 0.4131 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 0.2875 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -0.2987 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -0.1755 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 -1.5769 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -1.4493 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 2.0318 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 -2.1482 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 -2.3269 -0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5241 1.1537 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -2.0653 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 -1.3946 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 0.0055 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9317 0.2319 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 1.2554 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 0.9691 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0238 -0.5693 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 -3.7255 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 2.2625 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7081 -0.4987 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 0.3356 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2808 0.4352 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 2.5925 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 1.6291 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7361 -1.4746 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6121 -2.0673 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 4.2341 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 2.4380 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2976 1.6676 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 2.6890 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 3.4114 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 -0.4344 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 0.4615 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 -2.1219 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 -2.4208 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6394 -1.3492 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -1.8072 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 -1.2963 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 0.1397 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 1.9785 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 0.7096 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0352 -0.4072 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7842 0.5255 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 3.5951 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9272 1.8861 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4759 -1.7162 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 5.0089 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2421 3.4779 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 4.6811 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1549 -2.8495 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -5.0755 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
3 10 2 0 0 0 0
3 33 1 0 0 0 0
3 41 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 40 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 32 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 23 1 0 0 0 0
12 25 1 0 0 0 0
12 52 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 35 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 36 2 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
33 37 2 0 0 0 0
34 36 1 0 0 0 0
34 39 1 0 0 0 0
35 38 2 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
37 38 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
39 40 2 0 0 0 0
39 60 1 0 0 0 0
40 64 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
4.2 InChI
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
4.3 InChIKey
JFOZKMSJYSPYLN-QHCPKHFHSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=CC(=C1)CC(C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl
4.5 Isomeric SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl
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)
