QG8
Summary
| Name: | METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE |
| Formula: | C44 H52 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 732.907 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(1S)-1-{[2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-(biphenyl-4-ylmethyl)hydrazino]carbonyl}-2,2-dimethylpropyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | methyl N-[(2S)-3,3-dimethyl-1-oxidanylidene-1-[2-[3-[(3S,4S)-4-oxidanyl-1-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-2-oxidanylidene-3-(phenylmethyl)pyrrolidin-3-yl]propyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C44H52N4O6/c1-43(2,3)39(45-42(53)54-4)40(51)46-47(28-31-20-22-33(23-21-31)32-16-9-6-10-17-32)25-13-24-44(27-30-14-7-5-8-15-30)37(50)29-48(41(44)52)38-35-19-12-11-18-34(35)26-36(38)49/h5-12,14-23,36-39,49-50H,13,24-29H2,1-4H3,(H,45,53)(H,46,51)/t36-,37-,38+,39-,44+/m1/s1 |
| InChIKey | InChI | 1.03 | YNPGDSJLNVNNFA-MIYQMFTLSA-N |
| SMILES | ACDLabs | 12.01 | O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccccc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)N[CH](C(=O)NN(CCC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@@H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC |
