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

C40H40ClF5N2O6S — CID 156851299

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 156851299) has the molecular formula C40H40ClF5N2O6S and a molecular weight of 807.28 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 156851299
• Molecular Formula: C40H40ClF5N2O6S
• Molecular Weight: 807.28 g/mol
• Exact Mass: 806.22
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
• SMILES: CC(C)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/C40H40ClF5N2O6S/c1-21(2)14-30(48(20-22-6-10-27(41)11-7-22)55(53,54)37-35(45)33(43)32(42)34(44)36(37)46)38(50)47(28-12-13-29(39(51)52)31(49)18-28)19-23-15-25(24-8-9-24)17-26(16-23)40(3,4)5/h6-7,10-13,15-18,21,24,30,49H,8-9,14,19-20H2,1-5H3,(H,51,52)/t30-/m1/s1
• InChIKey: MNUWQLCAAKFPMB-SSEXGKCCSA-N
• XLogP: 9.45
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.28
LogP ≤ 5	9.45
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-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid (CID 156851299) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is CC(C)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-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is MNUWQLCAAKFPMB-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H40ClF5N2O6S/c1-21(2)14-30(48(20-22-6-10-27(41)11-7-22)55(53,54)37-35(45)33(43)32(42)34(44)36(37)46)38(50)47(28-12-13-29(39(51)52)31(49)18-28)19-23-15-25(24-8-9-24)17-26(16-23)40(3,4)5/h6-7,10-13,15-18,21,24,30,49H,8-9,14,19-20H2,1-5H3,(H,51,52)/t30-/m1/s1.

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

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 807.28 g/mol, XLogP of 9.45, 13 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-[(2R)-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-methylpentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156851299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).