89S
Summary
| Name: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide |
| Formula: | C31 H46 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 522.722 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide |
| OpenEye OEToolkits | 2.0.6 | 4-(aminomethyl)-~{N}-[(2~{S})-1-(octylamino)-1-oxidanylidene-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(cc2)OCc3ccncc3 |
| InChI | InChI | 1.03 | InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)/t25-,27-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | ZBCXDUNUUKRQSV-RWPDHJIBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3 |
| SMILES | CACTVS | 3.385 | CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1)NC(=O)[CH]3CC[CH](CN)CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN |
