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

C37H37N3O6S — CID 123284111

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

4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 123284111) has the molecular formula C37H37N3O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 123284111
• Molecular Formula: C37H37N3O6S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.24
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: [C-]#[N+]c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C37H37N3O6S/c1-26-8-19-33(20-9-26)47(45,46)39(23-27-12-16-31(38-2)17-13-27)25-36(42)40(32-18-21-34(37(43)44)35(41)22-32)24-28-10-14-30(15-11-28)29-6-4-3-5-7-29/h8-22,29,41H,3-7,23-25H2,1H3,(H,43,44)
• InChIKey: MTESNPDUTZVOJA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 123284111) is 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is [C-]#[N+]c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is MTESNPDUTZVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6S/c1-26-8-19-33(20-9-26)47(45,46)39(23-27-12-16-31(38-2)17-13-27)25-36(42)40(32-18-21-34(37(43)44)35(41)22-32)24-28-10-14-30(15-11-28)29-6-4-3-5-7-29/h8-22,29,41H,3-7,23-25H2,1H3,(H,43,44).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 651.79 g/mol, XLogP of 7.42, 11 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-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 123284111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).