4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

C39H35F4N3O6S — CID 162751710

About 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751710) has the molecular formula C39H35F4N3O6S and a molecular weight of 749.78 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 162751710
• Molecular Formula: C39H35F4N3O6S
• Molecular Weight: 749.78 g/mol
• Exact Mass: 749.22
• IUPAC Name: 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1c(C)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H35F4N3O6S/c1-3-52-32-17-26(39(48)49)12-13-31(32)46(19-23-14-29(24-8-9-24)16-30(15-23)25-10-11-25)33(47)21-45(20-28-7-5-4-6-27(28)18-44)53(50,51)38-22(2)34(40)35(41)36(42)37(38)43/h4-7,12-17,24-25H,3,8-11,19-21H2,1-2H3,(H,48,49)
• InChIKey: VPLBSZIQYGJWTE-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.78
LogP ≤ 5	7.70
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-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751710) is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1c(C)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The InChIKey is VPLBSZIQYGJWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F4N3O6S/c1-3-52-32-17-26(39(48)49)12-13-31(32)46(19-23-14-29(24-8-9-24)16-30(15-23)25-10-11-25)33(47)21-45(20-28-7-5-4-6-27(28)18-44)53(50,51)38-22(2)34(40)35(41)36(42)37(38)43/h4-7,12-17,24-25H,3,8-11,19-21H2,1-2H3,(H,48,49).

What are the key properties of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 749.78 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).