7VI
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Formula: | C26 H38 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 502.603 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C26H38N4O6/c1-16(2)22(30-26(35)36-15-18-6-4-3-5-7-18)25(34)29-21(12-17-8-9-17)24(33)28-20(14-31)13-19-10-11-27-23(19)32/h3-7,16-17,19-22,31H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | OBXMCOOSINYKTR-CMOCDZPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(CC1CC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3 |
