3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid

C38H28F10N2O5S — CID 168753099

About 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid

3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid (PubChem CID 168753099) has the molecular formula C38H28F10N2O5S and a molecular weight of 814.70 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
• PubChem CID: 168753099
• Molecular Formula: C38H28F10N2O5S
• Molecular Weight: 814.70 g/mol
• Exact Mass: 814.16
• IUPAC Name: 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C2CC2)c1
• InChI: InChI=1S/C38H28F10N2O5S/c39-27-24(28(40)30(42)31(43)29(27)41)14-49(56(54,55)37-35(47)33(45)32(44)34(46)36(37)48)15-26(51)50(25-8-7-20(38(52)53)12-23(25)19-5-6-19)13-16-9-21(17-1-2-17)11-22(10-16)18-3-4-18/h7-12,17-19H,1-6,13-15H2,(H,52,53)
• InChIKey: YEFTVOMBCVLVEM-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.70
LogP ≤ 5	8.83
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 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?

The IUPAC name of 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid (CID 168753099) is 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid.

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

The canonical SMILES for 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(C3CC3)c2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(C2CC2)c1.

What is the InChIKey of 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?

The InChIKey is YEFTVOMBCVLVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F10N2O5S/c39-27-24(28(40)30(42)31(43)29(27)41)14-49(56(54,55)37-35(47)33(45)32(44)34(46)36(37)48)15-26(51)50(25-8-7-20(38(52)53)12-23(25)19-5-6-19)13-16-9-21(17-1-2-17)11-22(10-16)18-3-4-18/h7-12,17-19H,1-6,13-15H2,(H,52,53).

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

3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid has a molecular weight of 814.70 g/mol, XLogP of 8.83, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 168753099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).