4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C37H33F5N2O8S — CID 73334464

About 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 73334464) has the molecular formula C37H33F5N2O8S and a molecular weight of 760.73 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 73334464
• Molecular Formula: C37H33F5N2O8S
• Molecular Weight: 760.73 g/mol
• Exact Mass: 760.19
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: COC(=O)c1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C37H33F5N2O8S/c1-52-37(49)26-10-6-5-9-24(26)19-43(53(50,51)35-33(41)31(39)30(38)32(40)34(35)42)20-29(46)44(25-15-16-27(36(47)48)28(45)17-25)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h5-6,9-17,22,45H,2-4,7-8,18-20H2,1H3,(H,47,48)
• InChIKey: WEGVIYMOYLQIFP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 73334464) is 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is COC(=O)c1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is WEGVIYMOYLQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F5N2O8S/c1-52-37(49)26-10-6-5-9-24(26)19-43(53(50,51)35-33(41)31(39)30(38)32(40)34(35)42)20-29(46)44(25-15-16-27(36(47)48)28(45)17-25)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h5-6,9-17,22,45H,2-4,7-8,18-20H2,1H3,(H,47,48).

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?

4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 760.73 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 73334464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).