9DP
Summary
| Name: | (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| Formula: | C24 H25 Cl2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 502.393 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2)CC(C(=O)O)NC3)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H](Cc4c3)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[CH](Cc4c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)c1cc(n(n1)c2ccc3c(c2)C[C@H](NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)c1cc(n(n1)c2ccc3c(c2)CC(NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | CMUVVEBHULJOFP-SFHVURJKSA-N |
