A1BK4
Summary
| Name: | N-(dihydroxymethyl)-L-phenylalanyl-N-[(2R,3S)-2-hydroxy-1-methoxy-5-methyl-1-oxohexan-3-yl]-L-lysinamide |
| Synonyms: | methyl (5S,8S,11S)-8-(4-aminobutyl)-5-benzyl-11-isobutyl-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate bound form |
| Formula: | C24 H40 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 496.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(dihydroxymethyl)-L-phenylalanyl-N-[(2R,3S)-2-hydroxy-1-methoxy-5-methyl-1-oxohexan-3-yl]-L-lysinamide |
| OpenEye OEToolkits | 3.1.0.0 | methyl (2~{R},3~{S})-3-[[(2~{S})-6-azanyl-2-[[(2~{S})-2-[bis(oxidanyl)methylamino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-5-methyl-2-oxidanyl-hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)C(O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(NC(O)O)Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H40N4O7/c1-15(2)13-18(20(29)23(32)35-3)27-21(30)17(11-7-8-12-25)26-22(31)19(28-24(33)34)14-16-9-5-4-6-10-16/h4-6,9-10,15,17-20,24,28-29,33-34H,7-8,11-14,25H2,1-3H3,(H,26,31)(H,27,30)/t17-,18-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | FKYXTMPITQBLQQ-LWYYNNOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(O)O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](O)[CH](CC(C)C)NC(=O)[CH](CCCCN)NC(=O)[CH](Cc1ccccc1)NC(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H]([C@H](C(=O)OC)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(C(=O)OC)O)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(O)O |
