1AH
Summary
| Name: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE |
| Formula: | C34 H41 Br N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 681.617 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-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(2S)-2-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-2-(phenylmethyl)propyl]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)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[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[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)N[N@](Cc1ccc(cc1)Br)C[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)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1 |
| InChIKey | InChI | 1.03 | JTIFBCHFPVQSEH-UNMGZEBXSA-N |
