QG9
Summary
| Name: | METHYL ((S)-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-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE |
| Formula: | C43 H51 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 733.895 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(2S)-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-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | 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-pyridin-4-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-15-17-31(18-16-30)32-19-22-44-23-20-32)24-10-21-43(26-29-11-6-5-7-12-29)36(50)28-48(40(43)52)37-34-14-9-8-13-33(34)25-35(37)49/h5-9,11-20,22-23,35-38,49-50H,10,21,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1 |
| InChIKey | InChI | 1.03 | ZKMZXBMNTSRUBW-NPHQGNLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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)c6ccncc6)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(=O)NN(CCC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | 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)c6ccncc6)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC |
