7W5
Summary
| Name: | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
| Formula: | C28 H44 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 532.672 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-1-[[(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]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C28H44N4O6/c1-27(2,3)15-21(24(35)30-20(16-33)14-19-12-13-29-23(19)34)31-25(36)22(28(4,5)6)32-26(37)38-17-18-10-8-7-9-11-18/h7-11,19-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t19-,20-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | BMXUTPCWTPHBMF-MYGLTJDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=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](C(C)(C)C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)(C)C)NC(=O)OCc2ccccc2 |
