1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate

C54H75N5O25S2 — CID 161351186

IUPAC1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESC=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC)COC(=O)c1ccc(C(=O)OCC(O)CC)cc1.C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(COC(=O)CCSSCCC(=O)OC)OC(=O)NCCOC(=O)C=C)c1=O
InChIInChI=1S/C28H37NO13.C26H38N4O12S2/c1-6-20(30)15-40-24(33)18-8-10-19(11-9-18)25(34)41-17-21(42-27(36)29-12-13-38-22(31)7-2)16-39-23(32)14-28(3,4)26(35)37-5;1-5-11-28-24(36)29(15-18(31)6-2)26(38)30(25(28)37)16-19(42-23(35)27-10-12-40-20(32)7-3)17-41-22(34)9-14-44-43-13-8-21(33)39-4/h7-11,20-21,30H,2,6,12-17H2,1,3-5H3,(H,29,36);5,7,18-19,31H,1,3,6,8-17H2,2,4H3,(H,27,35)
InChIKeyVNYGLCZVNRBCHA-UHFFFAOYSA-N
MW1258.34 g/mol
LogP1.56
Rot. Bonds38

About 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate

1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 161351186) has the molecular formula C54H75N5O25S2 and a molecular weight of 1258.34 g/mol. Its IUPAC name is 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate
PubChem CID161351186
Molecular FormulaC54H75N5O25S2
Molecular Weight1258.34 g/mol
Exact Mass1257.42
IUPAC Name1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate
SMILESC=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC)COC(=O)c1ccc(C(=O)OCC(O)CC)cc1.C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(COC(=O)CCSSCCC(=O)OC)OC(=O)NCCOC(=O)C=C)c1=O
InChIInChI=1S/C28H37NO13.C26H38N4O12S2/c1-6-20(30)15-40-24(33)18-8-10-19(11-9-18)25(34)41-17-21(42-27(36)29-12-13-38-22(31)7-2)16-39-23(32)14-28(3,4)26(35)37-5;1-5-11-28-24(36)29(15-18(31)6-2)26(38)30(25(28)37)16-19(42-23(35)27-10-12-40-20(32)7-3)17-41-22(34)9-14-44-43-13-8-21(33)39-4/h7-11,20-21,30H,2,6,12-17H2,1,3-5H3,(H,29,36);5,7,18-19,31H,1,3,6,8-17H2,2,4H3,(H,27,35)
InChIKeyVNYGLCZVNRBCHA-UHFFFAOYSA-N
XLogP1.56
TPSA393.52 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.34
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate (CID 161351186) is 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate is C=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC)COC(=O)c1ccc(C(=O)OCC(O)CC)cc1.C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(COC(=O)CCSSCCC(=O)OC)OC(=O)NCCOC(=O)C=C)c1=O.
What is the InChIKey of 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is VNYGLCZVNRBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO13.C26H38N4O12S2/c1-6-20(30)15-40-24(33)18-8-10-19(11-9-18)25(34)41-17-21(42-27(36)29-12-13-38-22(31)7-2)16-39-23(32)14-28(3,4)26(35)37-5;1-5-11-28-24(36)29(15-18(31)6-2)26(38)30(25(28)37)16-19(42-23(35)27-10-12-40-20(32)7-3)17-41-22(34)9-14-44-43-13-8-21(33)39-4/h7-11,20-21,30H,2,6,12-17H2,1,3-5H3,(H,29,36);5,7,18-19,31H,1,3,6,8-17H2,2,4H3,(H,27,35).
What are the key properties of 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate?
1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 1258.34 g/mol, XLogP of 1.56, 38 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 161351186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).