A1AHB
Summary
| Name: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide |
| Formula: | C44 H58 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 811.047 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCN(CC1)c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C |
| InChI | InChI | 1.06 | InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27+,30+,34+,35-/m0/s1 |
| InChIKey | InChI | 1.06 | FVICRBSEYSHKFY-MYQJQZSQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cc(cnc7[C@H](C)OC)N8CCN(C)CC8 |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6C[CH]6C)c1c7cc(cnc7[CH](C)OC)N8CCN(C)CC8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6)C(=O)[C@H](Cc7nc3cs7)NC(=O)[C@H]8C[C@@H]8C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C)CC(COC(=O)C6CCCN(N6)C(=O)C(Cc7nc3cs7)NC(=O)C8CC8C)(C)C |
