YV6
Summary
| Name: | methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate |
| Formula: | C24 H36 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 508.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (3~{S})-1-[(2~{S})-3-(3-hydroxyphenyl)-2-[[(2~{S})-3-methyl-2-(4-sulfanylbutanoylamino)butanoyl]amino]propanoyl]-1,2-diazinane-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | VHGYJBMAJUGDAM-ZJOUEHCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(=O)[CH](NC(=O)CCCS)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS |
