4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C35H36N2O6S — CID 56680467

IUPAC4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H36N2O6S/c1-36(44(42,43)31-19-16-29(17-20-31)27-10-6-3-7-11-27)24-34(39)37(30-18-21-32(35(40)41)33(38)22-30)23-25-12-14-28(15-13-25)26-8-4-2-5-9-26/h3,6-7,10-22,26,38H,2,4-5,8-9,23-24H2,1H3,(H,40,41)
InChIKeyGRZVRLZPDWYVKR-UHFFFAOYSA-N
MW612.75 g/mol
LogP6.66
Rot. Bonds10

About 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 56680467) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID56680467
Molecular FormulaC35H36N2O6S
Molecular Weight612.75 g/mol
Exact Mass612.23
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H36N2O6S/c1-36(44(42,43)31-19-16-29(17-20-31)27-10-6-3-7-11-27)24-34(39)37(30-18-21-32(35(40)41)33(38)22-30)23-25-12-14-28(15-13-25)26-8-4-2-5-9-26/h3,6-7,10-22,26,38H,2,4-5,8-9,23-24H2,1H3,(H,40,41)
InChIKeyGRZVRLZPDWYVKR-UHFFFAOYSA-N
XLogP6.66
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 56680467) is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is GRZVRLZPDWYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6S/c1-36(44(42,43)31-19-16-29(17-20-31)27-10-6-3-7-11-27)24-34(39)37(30-18-21-32(35(40)41)33(38)22-30)23-25-12-14-28(15-13-25)26-8-4-2-5-9-26/h3,6-7,10-22,26,38H,2,4-5,8-9,23-24H2,1H3,(H,40,41).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 612.75 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56680467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).