997
Summary
| Name: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE |
| Synonyms: | N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE |
| Formula: | C31 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-methyl-L-alanyl-3-methyl-L-valyl-(4S)-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3)C4)C(NC(=O)C(NC)C)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(C(=O)N1CC(CC1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | QKPXPZYQPBWDHS-MCJAPYMPSA-N |
