ZL7
Summary
| Name: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) |
| Formula: | C23 H31 F4 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 537.568 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-~{N}-cyclopropyl-3-[[(2~{R})-3-(cyclopropylmethylsulfonyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxidanyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | DXQKITXDEYCCEL-HAGHYFMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](NC(=O)[C@H](C[S](=O)(=O)CC1CC1)N[C@@H](c2ccc(F)cc2)C(F)(F)F)[C@@H](O)C(=O)NC3CC3 |
| SMILES | CACTVS | 3.385 | CC[CH](NC(=O)[CH](C[S](=O)(=O)CC1CC1)N[CH](c2ccc(F)cc2)C(F)(F)F)[CH](O)C(=O)NC3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c3ccc(cc3)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(C(=O)NC1CC1)O)NC(=O)C(CS(=O)(=O)CC2CC2)NC(c3ccc(cc3)F)C(F)(F)F |
