UEK
Summary
| Name: | N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide |
| Formula: | C29 H30 Cl2 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 558.471 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[5-[(3S,4R)-1-[(3R)-3-azanyl-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chloranyl-phenyl]-2-(4-fluorophenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(N)Cc4ccc(Cl)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C29H30Cl2FN3O3/c30-22-6-1-18(2-7-22)11-24(33)14-29(38)35-15-21(17-36)25(16-35)20-5-10-26(31)27(13-20)34-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,36H,11-12,14-17,33H2,(H,34,37)/t21-,24-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | UXESSWKATFQQDS-NQHRYMMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)N)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)N)Cl |
