M63
Summary
| Name: | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
| Formula: | C42 H49 Cl N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 829.406 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1 |
| InChIKey | InChI | 1.03 | MOWPRAIYZNOARA-QPPIDDCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc(Cl)c6)C(=O)N2)cc5)cc3)cc1 |
| SMILES | CACTVS | 3.385 | NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6cccc(Cl)c6)C(=O)N2)cc5)cc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
