YGB
Summary
| Name: | (3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| Formula: | C19 H21 Cl2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 438.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
| OpenEye OEToolkits | 2.0.7 | [3,5-bis(chloranyl)phenyl]methyl (3~{a}~{S},6~{a}~{R})-5-(1~{H}-1,2,3-triazol-5-ylmethylcarbamoyl)-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cnn[NH]1)C1CC2CN(CC2C1)C(=O)OCc1cc(Cl)cc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C19H21Cl2N5O3/c20-15-1-11(2-16(21)5-15)10-29-19(28)26-8-13-3-12(4-14(13)9-26)18(27)22-6-17-7-23-25-24-17/h1-2,5,7,12-14H,3-4,6,8-10H2,(H,22,27)(H,23,24,25)/t12?,13-,14?/m0/s1 |
| InChIKey | InChI | 1.06 | DQQUPPOGGCLVBE-MOKVOYLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H]3C2)C(=O)NCc4[nH]nnc4)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(Cl)cc(COC(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4[nH]nnc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4cnn[nH]4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CC(CC3C2)C(=O)NCc4cnn[nH]4 |
