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

C36H33F6N3O6S — CID 156851924

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid (PubChem CID 156851924) has the molecular formula C36H33F6N3O6S and a molecular weight of 749.73 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
• PubChem CID: 156851924
• Molecular Formula: C36H33F6N3O6S
• Molecular Weight: 749.73 g/mol
• Exact Mass: 749.20
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccncc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C36H33F6N3O6S/c1-36(2,3)24-12-19(11-23(13-24)20-5-6-20)16-45(26-8-7-21(35(47)48)14-27(26)51-4)28(46)18-44(17-22-9-10-43-15-25(22)37)52(49,50)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20H,5-6,16-18H2,1-4H3,(H,47,48)
• InChIKey: COYJDDLSFKUCEG-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid (CID 156851924) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1ccncc1F)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-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid?

The InChIKey is COYJDDLSFKUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6N3O6S/c1-36(2,3)24-12-19(11-23(13-24)20-5-6-20)16-45(26-8-7-21(35(47)48)14-27(26)51-4)28(46)18-44(17-22-9-10-43-15-25(22)37)52(49,50)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20H,5-6,16-18H2,1-4H3,(H,47,48).

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid has a molecular weight of 749.73 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(3-fluoro-4-pyridinyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 156851924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).