4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid

C37H34ClF5N2O6S — CID 156851320

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 156851320) has the molecular formula C37H34ClF5N2O6S and a molecular weight of 765.20 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 156851320
• Molecular Formula: C37H34ClF5N2O6S
• Molecular Weight: 765.20 g/mol
• Exact Mass: 764.17
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
• SMILES: C[C@@H](C(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1ccc(C(=O)O)c(O)c1)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C37H34ClF5N2O6S/c1-19(45(18-20-5-9-25(38)10-6-20)52(50,51)34-32(42)30(40)29(39)31(41)33(34)43)35(47)44(26-11-12-27(36(48)49)28(46)16-26)17-21-13-23(22-7-8-22)15-24(14-21)37(2,3)4/h5-6,9-16,19,22,46H,7-8,17-18H2,1-4H3,(H,48,49)/t19-/m0/s1
• InChIKey: DVGOMQVOGNZQNZ-IBGZPJMESA-N
• XLogP: 8.43
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.20
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
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-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid (CID 156851320) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid is C[C@@H](C(=O)N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)c1ccc(C(=O)O)c(O)c1)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is DVGOMQVOGNZQNZ-IBGZPJMESA-N. The full InChI is InChI=1S/C37H34ClF5N2O6S/c1-19(45(18-20-5-9-25(38)10-6-20)52(50,51)34-32(42)30(40)29(39)31(41)33(34)43)35(47)44(26-11-12-27(36(48)49)28(46)16-26)17-21-13-23(22-7-8-22)15-24(14-21)37(2,3)4/h5-6,9-16,19,22,46H,7-8,17-18H2,1-4H3,(H,48,49)/t19-/m0/s1.

What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid?

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 765.20 g/mol, XLogP of 8.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2S)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156851320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).