4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

C38H32BrF4N3O6S — CID 162751740

About 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751740) has the molecular formula C38H32BrF4N3O6S and a molecular weight of 814.65 g/mol. Its IUPAC name is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 162751740
• Molecular Formula: C38H32BrF4N3O6S
• Molecular Weight: 814.65 g/mol
• Exact Mass: 813.11
• IUPAC Name: 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]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(F)c(F)c(F)c(F)c1Br
• InChI: InChI=1S/C38H32BrF4N3O6S/c1-2-52-30-16-24(38(48)49)11-12-29(30)46(18-21-13-27(22-7-8-22)15-28(14-21)23-9-10-23)31(47)20-45(19-26-6-4-3-5-25(26)17-44)53(50,51)37-32(39)33(40)34(41)35(42)36(37)43/h3-6,11-16,22-23H,2,7-10,18-20H2,1H3,(H,48,49)
• InChIKey: VBLBDOHRTKZJLA-UHFFFAOYSA-N
• XLogP: 8.15
• 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	814.65
LogP ≤ 5	8.15
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-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The IUPAC name of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751740) is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid.

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

The canonical SMILES for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]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(F)c(F)c(F)c(F)c1Br.

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

The InChIKey is VBLBDOHRTKZJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BrF4N3O6S/c1-2-52-30-16-24(38(48)49)11-12-29(30)46(18-21-13-27(22-7-8-22)15-28(14-21)23-9-10-23)31(47)20-45(19-26-6-4-3-5-25(26)17-44)53(50,51)37-32(39)33(40)34(41)35(42)36(37)43/h3-6,11-16,22-23H,2,7-10,18-20H2,1H3,(H,48,49).

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

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 814.65 g/mol, XLogP of 8.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).