A1ILU
Summary
| Name: | ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide |
| Formula: | C27 H35 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 499.045 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H35ClN4O3/c1-3-26(33)32(18(2)19-4-6-20(28)7-5-19)23-9-12-24(13-10-23)35-25-11-8-21(16-25)30-27(34)31-22-14-15-29-17-22/h4-7,9-10,12-13,18,21-22,25,29H,3,8,11,14-17H2,1-2H3,(H2,30,31,34)/t18-,21+,22-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | OBAWQNBXGOBMNW-RJIVXFJJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@H]4CCNC4)cc2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CCNC4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)NC(=O)N[C@H]3CCNC3)[C@@H](C)c4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)OC2CCC(C2)NC(=O)NC3CCNC3)C(C)c4ccc(cc4)Cl |
