4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid

C33H38N2O8 — CID 69445801

IUPAC4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C33H38N2O8/c1-18(2)14-26-25(16-34-32(41)43-33(5,6)7)28(21-10-8-19(3)9-11-21)27(20(4)35-26)31(40)42-17-23-13-12-22(29(36)37)15-24(23)30(38)39/h8-13,15,18H,14,16-17H2,1-7H3,(H,34,41)(H,36,37)(H,38,39)
InChIKeyCBNGLDJOJNQAFR-UHFFFAOYSA-N
MW590.67 g/mol
LogP6.34
Rot. Bonds10

About 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid

4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid (PubChem CID 69445801) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid
PubChem CID69445801
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C33H38N2O8/c1-18(2)14-26-25(16-34-32(41)43-33(5,6)7)28(21-10-8-19(3)9-11-21)27(20(4)35-26)31(40)42-17-23-13-12-22(29(36)37)15-24(23)30(38)39/h8-13,15,18H,14,16-17H2,1-7H3,(H,34,41)(H,36,37)(H,38,39)
InChIKeyCBNGLDJOJNQAFR-UHFFFAOYSA-N
XLogP6.34
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid (CID 69445801) is 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CBNGLDJOJNQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-18(2)14-26-25(16-34-32(41)43-33(5,6)7)28(21-10-8-19(3)9-11-21)27(20(4)35-26)31(40)42-17-23-13-12-22(29(36)37)15-24(23)30(38)39/h8-13,15,18H,14,16-17H2,1-7H3,(H,34,41)(H,36,37)(H,38,39).
What are the key properties of 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid?
4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 590.67 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 69445801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).