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

C40H39F5N2O6S — CID 156851842

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

3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid (PubChem CID 156851842) has the molecular formula C40H39F5N2O6S and a molecular weight of 770.82 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
• PubChem CID: 156851842
• Molecular Formula: C40H39F5N2O6S
• Molecular Weight: 770.82 g/mol
• Exact Mass: 770.24
• IUPAC Name: 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
• SMILES: Cc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(CC(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1cc(C(=O)O)ccc1OC1CC1)Cc1ccccc1F
• InChI: InChI=1S/C40H39F5N2O6S/c1-22-34(42)35(43)36(44)37(45)38(22)54(51,52)46(20-26-7-5-6-8-30(26)41)21-33(48)47(31-18-25(39(49)50)11-14-32(31)53-29-12-13-29)19-23-15-27(24-9-10-24)17-28(16-23)40(2,3)4/h5-8,11,14-18,24,29H,9-10,12-13,19-21H2,1-4H3,(H,49,50)
• InChIKey: FJMUMDUCJCWCTQ-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.82
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid?

The IUPAC name of 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid (CID 156851842) is 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid.

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

The canonical SMILES for 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid is Cc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N(CC(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1cc(C(=O)O)ccc1OC1CC1)Cc1ccccc1F.

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

The InChIKey is FJMUMDUCJCWCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F5N2O6S/c1-22-34(42)35(43)36(44)37(45)38(22)54(51,52)46(20-26-7-5-6-8-30(26)41)21-33(48)47(31-18-25(39(49)50)11-14-32(31)53-29-12-13-29)19-23-15-27(24-9-10-24)17-28(16-23)40(2,3)4/h5-8,11,14-18,24,29H,9-10,12-13,19-21H2,1-4H3,(H,49,50).

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

3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid has a molecular weight of 770.82 g/mol, XLogP of 8.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid is sourced from PubChem (CID 156851842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).