LIJ
Summary
| Name: | BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE |
| Formula: | C36 H49 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 667.855 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S)-2-({(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)-2-oxo-1-{[(1-propylbutyl)sulfonyl]methyl}ethyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-3-heptan-4-ylsulfonyl-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(C(CCC)CCC)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3 |
| SMILES | CACTVS | 3.341 | CCCC(CCC)[S](=O)(=O)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC(CCC)S(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(CCC)S(=O)(=O)CC(C(=O)NC(Cc1ccccc1)C(CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33+,34+/m0/s1 |
| InChIKey | InChI | 1.03 | FJYALDRNDKNYKU-LBFZIJHGSA-N |
