A1CAE
Summary
| Name: | (1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate |
| Formula: | C22 H28 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 460.547 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3R)-3-(3-{2-[4-(methanesulfonyl)phenyl]acetamido}-1H-pyrazol-5-yl)cyclopentyl (1-methylcyclopropyl)carbamate |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},3~{S})-3-[3-[2-(4-methylsulfonylphenyl)ethanoylamino]-1~{H}-pyrazol-5-yl]cyclopentyl] ~{N}-(1-methylcyclopropyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc([NH]n1)C1CCC(OC(=O)NC2(C)CC2)C1)Cc1ccc(cc1)S(C)(=O)=O |
| InChI | InChI | 1.06 | InChI=1S/C22H28N4O5S/c1-22(9-10-22)24-21(28)31-16-6-5-15(12-16)18-13-19(26-25-18)23-20(27)11-14-3-7-17(8-4-14)32(2,29)30/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t15-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | JJKXCNWITYNPPG-HZPDHXFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3 |
| SMILES | CACTVS | 3.385 | CC1(CC1)NC(=O)O[CH]2CC[CH](C2)c3[nH]nc(NC(=O)Cc4ccc(cc4)[S](C)(=O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CC1)NC(=O)O[C@@H]2CC[C@@H](C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CC1)NC(=O)OC2CCC(C2)c3cc(n[nH]3)NC(=O)Cc4ccc(cc4)S(=O)(=O)C |
