4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid

C37H34F6N2O5S — CID 156851826

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid (PubChem CID 156851826) has the molecular formula C37H34F6N2O5S and a molecular weight of 732.74 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
• PubChem CID: 156851826
• Molecular Formula: C37H34F6N2O5S
• Molecular Weight: 732.74 g/mol
• Exact Mass: 732.21
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccccc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C37H34F6N2O5S/c1-20-13-23(36(47)48)11-12-28(20)45(17-21-14-25(22-9-10-22)16-26(15-21)37(2,3)4)29(46)19-44(18-24-7-5-6-8-27(24)38)51(49,50)35-33(42)31(40)30(39)32(41)34(35)43/h5-8,11-16,22H,9-10,17-19H2,1-4H3,(H,47,48)
• InChIKey: JDLHIUNJSSDEJR-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	8.13
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-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid (CID 156851826) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid.

What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid?

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccccc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid?

The InChIKey is JDLHIUNJSSDEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6N2O5S/c1-20-13-23(36(47)48)11-12-28(20)45(17-21-14-25(22-9-10-22)16-26(15-21)37(2,3)4)29(46)19-44(18-24-7-5-6-8-27(24)38)51(49,50)35-33(42)31(40)30(39)32(41)34(35)43/h5-8,11-16,22H,9-10,17-19H2,1-4H3,(H,47,48).

What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid?

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 732.74 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 156851826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).