O58
Summary
| Name: | {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid |
| Formula: | C27 H25 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 532.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[4-[[(2S)-2-[3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]-3-phenyl-propanoyl]amino]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc1ccc(cc1)NC(=O)C(NC(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C27H25ClN6O4/c28-21-9-12-24(34-17-29-32-33-34)20(16-21)8-13-25(35)31-23(14-18-4-2-1-3-5-18)27(38)30-22-10-6-19(7-11-22)15-26(36)37/h1-7,9-12,16-17,23H,8,13-15H2,(H,30,38)(H,31,35)(H,36,37)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | WNOHYEPACJOGFG-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1 |
| SMILES | CACTVS | 3.370 | OC(=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(ccc3n4cnnn4)Cl |
