4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid

C39H38F6N2O6S — CID 156851773

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid (PubChem CID 156851773) has the molecular formula C39H38F6N2O6S and a molecular weight of 776.80 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 156851773
• Molecular Formula: C39H38F6N2O6S
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.24
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)C[C@@H](C)N(Cc1ccccc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C39H38F6N2O6S/c1-21(47(20-25-8-6-7-9-28(25)40)54(51,52)37-35(44)33(42)32(41)34(43)36(37)45)14-31(48)46(29-13-12-24(38(49)50)18-30(29)53-5)19-22-15-26(23-10-11-23)17-27(16-22)39(2,3)4/h6-9,12-13,15-18,21,23H,10-11,14,19-20H2,1-5H3,(H,49,50)/t21-/m1/s1
• InChIKey: ZGOGKQBIYGXJHW-OAQYLSRUSA-N
• XLogP: 8.61
• 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	776.80
LogP ≤ 5	8.61
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 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid (CID 156851773) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)C[C@@H](C)N(Cc1ccccc1F)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid?

The InChIKey is ZGOGKQBIYGXJHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C39H38F6N2O6S/c1-21(47(20-25-8-6-7-9-28(25)40)54(51,52)37-35(44)33(42)32(41)34(43)36(37)45)14-31(48)46(29-13-12-24(38(49)50)18-30(29)53-5)19-22-15-26(23-10-11-23)17-27(16-22)39(2,3)4/h6-9,12-13,15-18,21,23H,10-11,14,19-20H2,1-5H3,(H,49,50)/t21-/m1/s1.

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid has a molecular weight of 776.80 g/mol, XLogP of 8.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(3R)-3-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]butanoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 156851773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).