A1I3W
Summary
| Name: | 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxamide |
| Formula: | C40 H47 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 721.844 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H47N7O6/c1-44-17-19-46(20-18-44)30-14-12-29(13-15-30)42-39(50)34-22-27(25-45(34)2)26-8-10-28(11-9-26)41-37(48)7-5-21-53-36-24-32-31(23-35(36)52-3)40(51)47-16-4-6-33(47)38(49)43-32/h8-15,22-25,33,38,43,49H,4-7,16-21H2,1-3H3,(H,41,48)(H,42,50)/t33-,38-/m0/s1 |
| InChIKey | InChI | 1.06 | FFFKAOLHZVTKGH-BAOFOTJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7 |
| SMILES | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(cc6)N7CCN(C)CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O |
