4T0
Summary
| Name: | N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide |
| Formula: | C32 H35 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 585.716 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide |
| OpenEye OEToolkits | 1.9.2 | N-[3-[(2R)-1-[(2R)-2-[(1-azanylisoquinolin-6-yl)amino]-2-phenyl-ethanoyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonyl-phenyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | KDJVHAKXSVDSAV-PQHLKRTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[C@H]2CCCN2C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CC(C)[S](=O)(=O)c1ccc(NC(C)=O)cc1[CH]2CCCN2C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccccc3)Nc4ccc5c(c4)ccnc5N)NC(=O)C |
