HV1
Summary
| Name: | METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE |
| Formula: | C36 H43 Br N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 723.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-4-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentanoyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)[C@@H](C(=O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C36H43BrN4O7/c1-35(2,3)31(39-34(46)48-4)32(44)40-41(22-24-14-16-26(37)17-15-24)29(43)18-19-36(47,21-23-10-6-5-7-11-23)33(45)38-30-27-13-9-8-12-25(27)20-28(30)42/h5-17,28,30-31,42,47H,18-22H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)/t28-,30+,31-,36-/m1/s1 |
| InChIKey | InChI | 1.03 | FPXYCCHKLAQWFU-AYZRFRAKSA-N |
