89M
Summary
| Name: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide |
| Formula: | C35 H48 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 572.781 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide |
| OpenEye OEToolkits | 2.0.6 | 4-(aminomethyl)-~{N}-[(2~{S})-1-(octylamino)-1-oxidanylidene-3-[4-(quinolin-2-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)OCc4nc3ccccc3cc4 |
| InChI | InChI | 1.03 | InChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27-,29-,33-/m0/s1 |
| InChIKey | InChI | 1.03 | ZGUNTZKJIWJKEH-GSZYCOFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4 |
| SMILES | CACTVS | 3.385 | CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN |
