4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid

C33H34N2O6S — CID 175283582

IUPAC4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid
SMILESCN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C33H34N2O6S/c1-35(42(40,41)31-13-7-11-25-10-5-6-12-27(25)31)29(32(37)34-26-18-19-28(33(38)39)30(36)21-26)20-22-14-16-24(17-15-22)23-8-3-2-4-9-23/h5-7,10-19,21,23,29,36H,2-4,8-9,20H2,1H3,(H,34,37)(H,38,39)
InChIKeyWZUJSHNGMSSKNJ-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.16
Rot. Bonds9

About 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid

4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 175283582) has the molecular formula C33H34N2O6S and a molecular weight of 586.71 g/mol. Its IUPAC name is 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid
PubChem CID175283582
Molecular FormulaC33H34N2O6S
Molecular Weight586.71 g/mol
Exact Mass586.21
IUPAC Name4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid
SMILESCN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C33H34N2O6S/c1-35(42(40,41)31-13-7-11-25-10-5-6-12-27(25)31)29(32(37)34-26-18-19-28(33(38)39)30(36)21-26)20-22-14-16-24(17-15-22)23-8-3-2-4-9-23/h5-7,10-19,21,23,29,36H,2-4,8-9,20H2,1H3,(H,34,37)(H,38,39)
InChIKeyWZUJSHNGMSSKNJ-UHFFFAOYSA-N
XLogP6.16
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid (CID 175283582) is 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid is CN(C(Cc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is WZUJSHNGMSSKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S/c1-35(42(40,41)31-13-7-11-25-10-5-6-12-27(25)31)29(32(37)34-26-18-19-28(33(38)39)30(36)21-26)20-22-14-16-24(17-15-22)23-8-3-2-4-9-23/h5-7,10-19,21,23,29,36H,2-4,8-9,20H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid?
4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 586.71 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyclohexylphenyl)-2-[methyl(naphthalen-1-ylsulfonyl)amino]propanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 175283582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).