TR1
Summary
| Name: | 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER |
| Formula: | C24 H31 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 457.586 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl N-(biphenyl-4-ylmethyl)-L-cysteinylglycyl-L-valinate |
| OpenEye OEToolkits | 1.5.0 | methyl (2S)-3-methyl-2-[2-[[(2R)-2-[(4-phenylphenyl)methylamino]-3-sulfanyl-propanoyl]amino]ethanoylamino]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](NC(=O)CNC(=O)[CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)OC)NC(=O)CNC(=O)C(CS)NCc1ccc(cc1)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | QFAWBPLETHINFK-UNMCSNQZSA-N |
