A1ILU
~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide
| Created: | 2024-08-20 |
| Last modified: | 2024-12-18 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 70 |
| Chiral Atom Count | 4 |
| Bond Count | 73 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | ~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide |
| Systematic Name (OpenEye OEToolkits) | ~{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 |
| Molecular Weight | 499.045 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| 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 | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)OC2CCC(C2)NC(=O)NC3CCNC3)C(C)c4ccc(cc4)Cl |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
