4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid

C30H28F6N2O5S — CID 135257742

About 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid (PubChem CID 135257742) has the molecular formula C30H28F6N2O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid
• PubChem CID: 135257742
• Molecular Formula: C30H28F6N2O5S
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.16
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid
• SMILES: C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C30H28F6N2O5S/c1-16(37(2)44(42,43)28-26(35)24(33)23(32)25(34)27(28)36)29(39)38(20-12-13-21(30(40)41)22(31)14-20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-14,16,18H,3-7,15H2,1-2H3,(H,40,41)/t16-/m1/s1
• InChIKey: MQPIRZBHRRAPSK-MRXNPFEDSA-N
• XLogP: 6.51
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid (CID 135257742) is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid is C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid?

The InChIKey is MQPIRZBHRRAPSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H28F6N2O5S/c1-16(37(2)44(42,43)28-26(35)24(33)23(32)25(34)27(28)36)29(39)38(20-12-13-21(30(40)41)22(31)14-20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-14,16,18H,3-7,15H2,1-2H3,(H,40,41)/t16-/m1/s1.

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

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 642.62 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 135257742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).