4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid

C37H36ClF5N2O3S — CID 123351588

About 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid (PubChem CID 123351588) has the molecular formula C37H36ClF5N2O3S and a molecular weight of 719.22 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
• PubChem CID: 123351588
• Molecular Formula: C37H36ClF5N2O3S
• Molecular Weight: 719.22 g/mol
• Exact Mass: 718.21
• IUPAC Name: 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
• SMILES: CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)Sc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C37H36ClF5N2O3S/c1-36(2,3)24-15-22(16-25(17-24)37(4,5)6)19-45(27-13-9-23(10-14-27)35(47)48)28(46)20-44(18-21-7-11-26(38)12-8-21)49-34-32(42)30(40)29(39)31(41)33(34)43/h7-17H,18-20H2,1-6H3,(H,47,48)
• InChIKey: HMCFUKSVDGHZIZ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.22
LogP ≤ 5	10.07
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid (CID 123351588) is 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)Sc2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid?

The InChIKey is HMCFUKSVDGHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF5N2O3S/c1-36(2,3)24-15-22(16-25(17-24)37(4,5)6)19-45(27-13-9-23(10-14-27)35(47)48)28(46)20-44(18-21-7-11-26(38)12-8-21)49-34-32(42)30(40)29(39)31(41)33(34)43/h7-17H,18-20H2,1-6H3,(H,47,48).

What are the key properties of 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid?

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid has a molecular weight of 719.22 g/mol, XLogP of 10.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 123351588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).