63Q
Summary
| Name: | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide |
| Formula: | C33 H33 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 613.106 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn5nccc5C(NC1Cc4c(ccc(c3cccc(CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c4)Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | CEFRORFLEYHRHI-IZLXSDGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc2 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(ccc3Cl)c4cccc(CCC(=O)N1)c4)NC(=O)c5ccnn5C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5ccnn5C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5ccnn5C |
