1BE
Summary
| Name: | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine |
| Formula: | C24 H27 Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 471.015 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4c(scc4c3cnnc3)CCC |
| InChI | InChI | 1.03 | InChI=1S/C24H27ClN4O2S/c1-4-5-21-18(19(13-32-21)15-11-26-27-12-15)9-20(23(30)31)28-22-17-7-6-16(25)8-14(17)10-24(2,3)29-22/h6-8,11-13,20H,4-5,9-10H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | GZLUSHWHRPZJDJ-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4 |
| SMILES | CACTVS | 3.370 | CCCc1scc(c1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(cs1)c2c[nH]nc2)CC(C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C)C |
