9GI
Summary
| Name: | benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) |
| Formula: | C33 H51 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 629.787 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-propanoyl-hydrazinyl]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | BVMIPNYBILKDCO-NGXSIQFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)N(C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)[CH](NC(=O)OCc3ccccc3)[CH](C)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(CC1CCNC1=O)NC(=O)C(CC2CCCCC2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3 |
