VHJ
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide |
| Formula: | C29 H38 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 538.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H38N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | AGWXCVPSNAWKHO-QORCZRPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)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](Cc2ccccc2)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](Cc1ccccc1)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(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3 |
