A1ACI
Summary
| Name: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide |
| Formula: | C27 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 491.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-4-oxidanyl-~{N}-[[4-(1~{H}-pyrazol-3-yl)naphthalen-1-yl]methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12 |
| InChI | InChI | 1.06 | InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1 |
| InChIKey | InChI | 1.06 | SURFMMPUSCEGRF-PUZWTLIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n4)O)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(C(=O)N1CC(CC1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n4)O)C(C)(C)C |
