A1CAI
Summary
| Name: | (1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate |
| Formula: | C21 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 400.471 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3R)-3-{3-[2-(4-methoxyphenyl)acetamido]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},3~{S})-3-[3-[2-(4-methoxyphenyl)ethanoylamino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-propan-2-ylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC(C)C)C1)Cc1ccc(OC)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C21H28N4O4/c1-13(2)22-21(27)29-17-9-6-15(11-17)18-12-19(25-24-18)23-20(26)10-14-4-7-16(28-3)8-5-14/h4-5,7-8,12-13,15,17H,6,9-11H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | OFSZDCXMNSCJLL-NVXWUHKLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC(=O)Nc2cc([nH]n2)[C@H]3CC[C@H](C3)OC(=O)NC(C)C)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CC(=O)Nc2cc([nH]n2)[CH]3CC[CH](C3)OC(=O)NC(C)C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)NC(=O)OC1CCC(C1)c2cc(n[nH]2)NC(=O)Cc3ccc(cc3)OC |
