A1JDJ
Summary
| Name: | 2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate |
| Formula: | C26 H30 Cl N5 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 624.129 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H30ClN5O7S2/c1-3-16-18(32-12-9-19(33)25(32)35)5-4-6-21(16)41(37,38)30-17(15-29-24(34)20-7-8-22(27)40-20)26(36)39-14-10-23-28-11-13-31(23)2/h4-8,11,13,17,19,30,33H,3,9-10,12,14-15H2,1-2H3,(H,29,34)/t17-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | UHRIYOJEACOYON-HKUYNNGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c(cccc1[S](=O)(=O)N[C@@H](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[C@H](O)C4=O |
| SMILES | CACTVS | 3.385 | CCc1c(cccc1[S](=O)(=O)N[CH](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[CH](O)C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CC[C@@H](C4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(cccc1S(=O)(=O)NC(CNC(=O)c2ccc(s2)Cl)C(=O)OCCc3nccn3C)N4CCC(C4=O)O |
