Obsolete: M60
Summary
| Name: | (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid |
| Synonyms: | Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph |
| Formula: | C32 H41 N5 O11 |
| Formal charge: | 0 |
| Formula weight: | 671.695 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(=O)O)C(C)C)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C32H41N5O11/c1-20(2)28(35-29(44)23(13-14-26(40)41)34-32(47)48-19-22-11-7-4-8-12-22)31(46)36-37(18-27(42)43)25(39)17-24(38)30(45)33-16-15-21-9-5-3-6-10-21/h3-12,20,23-24,28,38H,13-19H2,1-2H3,(H,33,45)(H,34,47)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t23-,24-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | WAYWBQVKFMZBCU-QONNDPFASA-N |
