A1H80
Summary
| Name: | 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Synonyms: | Meropenem, bound form |
| Formula: | C62 H85 N11 O7 S |
| Formal charge: | 0 |
| Formula weight: | 1128.473 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C62H85N11O7S/c1-42-57(44(3)80-68-42)48-22-25-52-51(36-48)66-54(26-19-45-17-23-50(24-18-45)79-35-13-28-69(7)8)72(52)34-33-70-29-31-71(32-30-70)40-56(76)63-27-12-10-9-11-14-55(75)67-59(62(4,5)6)61(78)73-39-49(74)37-53(73)60(77)64-38-46-15-20-47(21-16-46)58-43(2)65-41-81-58/h15-18,20-25,36,41,49,53,59,74H,9-14,19,26-35,37-40H2,1-8H3,(H,63,76)(H,64,77)(H,67,75) |
| InChIKey | InChI | 1.06 | ITTBTKCGUXDYKB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1 |
| SMILES | CACTVS | 3.385 | CN(C)CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C)c8c(C)onc8C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C |
