4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid

C39H36F4N4O6S — CID 162751969

About 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751969) has the molecular formula C39H36F4N4O6S and a molecular weight of 764.80 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 162751969
• Molecular Formula: C39H36F4N4O6S
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.23
• IUPAC Name: 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H36F4N4O6S/c1-2-53-33-18-26(39(49)50)11-12-32(33)47(21-24-15-29(25-9-10-25)17-30(16-24)45-13-5-6-14-45)35(48)23-46(22-28-8-4-3-7-27(28)20-44)54(51,52)34-19-31(40)36(41)38(43)37(34)42/h3-4,7-8,11-12,15-19,25H,2,5-6,9-10,13-14,21-23H2,1H3,(H,49,50)
• InChIKey: FZVAQWWPGRYWLK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 131.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751969) is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F.

What is the InChIKey of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?

The InChIKey is FZVAQWWPGRYWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N4O6S/c1-2-53-33-18-26(39(49)50)11-12-32(33)47(21-24-15-29(25-9-10-25)17-30(16-24)45-13-5-6-14-45)35(48)23-46(22-28-8-4-3-7-27(28)20-44)54(51,52)34-19-31(40)36(41)38(43)37(34)42/h3-4,7-8,11-12,15-19,25H,2,5-6,9-10,13-14,21-23H2,1H3,(H,49,50).

What are the key properties of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 764.80 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).