6EG
Summary
| Name: | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| Formula: | C34 H38 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 566.69 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.4 | methyl ~{N}-[(2~{S})-1-[[2-[(3~{S})-3-[(4-aminophenyl)methylamino]-4-oxidanyl-butyl]phenyl]amino]-1-oxidanylidene-3,3-diphenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(NCc1ccc(cc1)N)CO)c2ccccc2NC(=O)C(NC(=O)OC)C(c3ccccc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C34H38N4O4/c1-42-34(41)38-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)37-30-15-9-8-10-25(30)18-21-29(23-39)36-22-24-16-19-28(35)20-17-24/h2-17,19-20,29,31-32,36,39H,18,21-23,35H2,1H3,(H,37,40)(H,38,41)/t29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | OMLKMYZREOOQQQ-NYDCQLBNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(N)cc4 |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH](CO)NCc4ccc(N)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(cc4)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC(CO)NCc4ccc(cc4)N |
