XM2
Summary
| Name: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| Formula: | C32 H44 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 596.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H44N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,21,24-27,37H,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | QJOPPFBQFHKESK-FFXRMZKPSA-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](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)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)OCc3ccccc3)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C |
