AZV
Summary
| Name: | N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine |
| Formula: | C26 H31 F3 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 552.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-[[4-[[[3-[(3R)-3-azanyl-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl]carbonylamino]methyl]phenyl]amino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C(=O)CC(N)Cc2cc(F)c(F)cc2F |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](Nc1ccc(CNC(=O)[CH]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@H](C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(C(=O)O)Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3cc(c(cc3F)F)F)N |
| InChI | InChI | 1.03 | InChI=1S/C26H31F3N4O4S/c1-14(2)23(26(36)37)32-18-5-3-15(4-6-18)13-31-24(35)25-33(7-8-38-25)22(34)11-17(30)9-16-10-20(28)21(29)12-19(16)27/h3-6,10,12,14,17,23,25,32H,7-9,11,13,30H2,1-2H3,(H,31,35)(H,36,37)/t17-,23-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | ZUNWVBNRQTWJFD-WQWSHVPRSA-N |
