TIN
Summary
| Name: | 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID |
| Formula: | C32 H46 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 538.784 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[(butyl-(2-cyclohexylethyl)amino)methyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c2ccc(cc2c1ccccc1C)CN(CCC3CCCCC3)CCCC)CCSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c2)c3ccccc3C |
| SMILES | CACTVS | 3.341 | CCCCN(CCC1CCCCC1)Cc2ccc(C(=O)N[CH](CCSC)C(O)=O)c(c2)c3ccccc3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[N@@](CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)N[C@@H](CCSC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCN(CCC1CCCCC1)Cc2ccc(c(c2)c3ccccc3C)C(=O)NC(CCSC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1 |
| InChIKey | InChI | 1.03 | GAQHYZNOMLXSEA-PMERELPUSA-N |
