4AH
Summary
| Name: | {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC ACID METHYL ESTER |
| Formula: | C39 H45 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 679.804 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-pyridin-3-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-(phenylmethyl)propyl]-2-[(4-pyridin-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4cccnc4)cc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)N[CH](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C](O)(Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)c2cccnc2)C[C@@](Cc3ccccc3)(C(=O)N[C@H]4c5ccccc5C[C@H]4O)O)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)c2cccnc2)CC(Cc3ccccc3)(C(=O)NC4c5ccccc5CC4O)O)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C39H45N5O6/c1-38(2,3)34(42-37(48)50-4)35(46)43-44(24-27-16-18-28(19-17-27)30-14-10-20-40-23-30)25-39(49,22-26-11-6-5-7-12-26)36(47)41-33-31-15-9-8-13-29(31)21-32(33)45/h5-20,23,32-34,45,49H,21-22,24-25H2,1-4H3,(H,41,47)(H,42,48)(H,43,46)/t32-,33+,34-,39+/m1/s1 |
| InChIKey | InChI | 1.03 | QPEXKJZILBODNL-NGXTUNLOSA-N |
