A1BK3
Summary
| Name: | N-carboxy-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]butan-2-yl}-L-lysinamide |
| Formula: | C25 H35 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 533.574 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-carboxy-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-methoxy-4-oxo-1-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]butan-2-yl}-L-lysinamide |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S})-1-[[(2~{S})-6-azanyl-1-[[(2~{S},3~{R})-4-methoxy-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1N=CCC1CC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)O)C(O)C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C25H35N5O8/c1-38-24(35)20(31)18(14-16-10-12-27-21(16)32)29-22(33)17(9-5-6-11-26)28-23(34)19(30-25(36)37)13-15-7-3-2-4-8-15/h2-4,7-8,12,16-20,30-31H,5-6,9-11,13-14,26H2,1H3,(H,28,34)(H,29,33)(H,36,37)/t16-,17-,18-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | WFSLHCGPTMFRHH-VYJAJWGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](O)[C@H](C[C@@H]1CC=NC1=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](O)[CH](C[CH]1CC=NC1=O)NC(=O)[CH](CCCCN)NC(=O)[CH](Cc2ccccc2)NC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC(=O)[C@@H]([C@H](C[C@@H]1CC=NC1=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COC(=O)C(C(CC1CC=NC1=O)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)O)O |
