7YQ
Summary
| Name: | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Formula: | C32 H49 Cl N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 637.207 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | (3-chlorophenyl)methyl ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]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)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.03 | InChI=1S/C32H49ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,20-21,23,25-27,38H,5-7,9-10,13-14,16-19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20-,23+,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | NMIBOPATDHUKKK-BFDHNVDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1cccc(Cl)c1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl)OC(C)(C)C |
