4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide

C38H38F5N3O5S — CID 161349066

About 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide (PubChem CID 161349066) has the molecular formula C38H38F5N3O5S and a molecular weight of 743.80 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide
• PubChem CID: 161349066
• Molecular Formula: C38H38F5N3O5S
• Molecular Weight: 743.80 g/mol
• Exact Mass: 743.25
• IUPAC Name: 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H](COCc2ccccc2)N(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C38H38F5N3O5S/c1-44-37(47)28-17-19-29(20-18-28)46(21-24-13-15-27(16-14-24)26-11-7-4-8-12-26)38(48)30(23-51-22-25-9-5-3-6-10-25)45(2)52(49,50)36-34(42)32(40)31(39)33(41)35(36)43/h3,5-6,9-10,13-20,26,30H,4,7-8,11-12,21-23H2,1-2H3,(H,44,47)/t30-/m1/s1
• InChIKey: YIUKMVSTPUFJFS-SSEXGKCCSA-N
• XLogP: 7.23
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.80
LogP ≤ 5	7.23
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-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide?

The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide (CID 161349066) is 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide.

What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide?

The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H](COCc2ccccc2)N(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide?

The InChIKey is YIUKMVSTPUFJFS-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H38F5N3O5S/c1-44-37(47)28-17-19-29(20-18-28)46(21-24-13-15-27(16-14-24)26-11-7-4-8-12-26)38(48)30(23-51-22-25-9-5-3-6-10-25)45(2)52(49,50)36-34(42)32(40)31(39)33(41)35(36)43/h3,5-6,9-10,13-20,26,30H,4,7-8,11-12,21-23H2,1-2H3,(H,44,47)/t30-/m1/s1.

What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide?

4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide has a molecular weight of 743.80 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 161349066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).