YMV
Summary
| Name: | (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| Formula: | C26 H39 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 553.668 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1r,4S)-4-phenylcyclohexyl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-4-methyl-2-[(4-phenylcyclohexyl)oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OC1CCC(CC1)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H39N3O8S/c1-16(2)14-21(24(31)28-22(25(32)38(34,35)36)15-19-12-13-27-23(19)30)29-26(33)37-20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-7,16,18-22,25,32H,8-15H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t18-,19-,20-,21-,22-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | GQBZOCZYIKJBAR-GAJBLSCZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)O[C@@H]1CC[C@H](CC1)c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)O[CH]1CC[CH](CC1)c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CCC(CC2)c3ccccc3 |
