7XK
Summary
| Name: | N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
| Formula: | C27 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 516.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(1~{S})-1-cyclopropyl-2-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C27H40N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,18-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | CGQZXXIEHUKDIH-CMOCDZPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C2CC2)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C2CC2)NC(=O)OCc3ccccc3 |
