1. Primary Information
| English name: | (2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid |
| CAS No.: | 152051-61-1 |
| Molecular formula: | C44H76N14O12 |
| Molecular weight: | 993.2 g/mol |
| SMILES: | CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | BR,95% | 624 | -20 ℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
4.2 InChI
InChI=1S/C44H76N14O12/c1-24(2)21-33(43(69)70)57-38(64)29(10-5-7-19-46)55-41(67)32(22-26-12-14-27(60)15-13-26)56-39(65)31(16-17-34(48)61)53-35(62)23-52-42(68)36(25(3)59)58-40(66)30(11-8-20-51-44(49)50)54-37(63)28(47)9-4-6-18-45/h12-15,24-25,28-33,36,59-60H,4-11,16-23,45-47H2,1-3H3,(H2,48,61)(H,52,68)(H,53,62)(H,54,63)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,69,70)(H4,49,50,51)/t25-,28+,29+,30+,31+,32+,33+,36+/m1/s1
4.3 InChIKey
KCDSBTNBXZKKLC-MVPDBZEZSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N
4.5 Isomeric SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)O
