A1I0A
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-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide |
| Formula: | C41 H48 N6 O8 |
| Formal charge: | 0 |
| Formula weight: | 752.855 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-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H48N6O8/c1-45-26-28(23-35(45)40(50)43-30-11-13-31(14-12-30)54-22-18-46-16-20-53-21-17-46)27-7-9-29(10-8-27)42-38(48)6-4-19-55-37-25-33-32(24-36(37)52-2)41(51)47-15-3-5-34(47)39(49)44-33/h7-14,23-26,34,39,44,49H,3-6,15-22H2,1-2H3,(H,42,48)(H,43,50)/t34-,39-/m0/s1 |
| InChIKey | InChI | 1.06 | DTJHQZKUGVFZAT-FPCLRPRSSA-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(OCCN7CCOCC7)cc6 |
| SMILES | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC3)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)OCCN3CCOCC3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O |
