UJ7
Summary
| Name: | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide |
| Formula: | C35 H49 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 619.86 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(2~{R})-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4~{R},5~{S})-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2(CC(C(NCc1cccs1)=O)N(CC2)C(C(CC3CCCCC3)NC4CCCCC4)=O)C=6OC(c5ccccc5)C(C)N=6 |
| InChI | InChI | 1.03 | InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | CTYNKFLWABFRHE-BESSAKRQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1N=C(O[C@H]1c2ccccc2)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6 |
| SMILES | CACTVS | 3.385 | C[CH]1N=C(O[CH]1c2ccccc2)N3CCN([CH](C3)C(=O)NCc4sccc4)C(=O)[CH](CC5CCCCC5)NC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](OC(=N1)N2CCN([C@@H](C2)C(=O)NCc3cccs3)C(=O)[C@@H](CC4CCCCC4)NC5CCCCC5)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(OC(=N1)N2CCN(C(C2)C(=O)NCc3cccs3)C(=O)C(CC4CCCCC4)NC5CCCCC5)c6ccccc6 |
