3Z9
Summary
| Name: | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate |
| Formula: | C34 H40 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 664.768 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate |
| OpenEye OEToolkits | 1.9.2 | methyl N-[3-[(2R)-1-[(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxidanylidene-3,4-dihydro-2H-isoquinolin-7-yl)amino]ethanoyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonyl-phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N2C(c1c(ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5 |
| InChI | InChI | 1.03 | InChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | XGQHTIIEXCNFSG-DLFZDVPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C@H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(c(c1)[CH]2CCCN2C(=O)[CH](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC |
