A1ARH
Summary
| Name: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide |
| Formula: | C33 H50 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 614.773 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-3-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-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)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C33H50N4O7/c1-21(38)26(19-25-16-17-34-29(25)39)35-30(40)27(18-23-12-8-6-9-13-23)36-31(41)28(22(2)44-33(3,4)5)37-32(42)43-20-24-14-10-7-11-15-24/h7,10-11,14-15,22-23,25-28H,6,8-9,12-13,16-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,25+,26-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | MGGAQIKDKGRMAE-LSNQXMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C)=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)C(C)=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)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C |
