(2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C42H39F2N3O3S — CID 87742752

About (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

(2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 87742752) has the molecular formula C42H39F2N3O3S and a molecular weight of 703.86 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 87742752
• Molecular Formula: C42H39F2N3O3S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.27
• IUPAC Name: (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2c(F)cccc2F)cc1
• InChI: InChI=1S/C42H39F2N3O3S/c1-3-10-39-46-40-27(2)21-31(41(48)45-32(26-51)22-28-11-5-4-6-12-28)23-38(40)47(39)24-29-17-19-30(20-18-29)33-13-7-8-14-34(33)42(49)50-25-35-36(43)15-9-16-37(35)44/h4-9,11-21,23,32,51H,3,10,22,24-26H2,1-2H3,(H,45,48)/t32-/m1/s1
• InChIKey: NKPOTEALENOAJY-JGCGQSQUSA-N
• XLogP: 8.92
• TPSA: 73.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 87742752) is (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2c(F)cccc2F)cc1.

What is the InChIKey of (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is NKPOTEALENOAJY-JGCGQSQUSA-N. The full InChI is InChI=1S/C42H39F2N3O3S/c1-3-10-39-46-40-27(2)21-31(41(48)45-32(26-51)22-28-11-5-4-6-12-28)23-38(40)47(39)24-29-17-19-30(20-18-29)33-13-7-8-14-34(33)42(49)50-25-35-36(43)15-9-16-37(35)44/h4-9,11-21,23,32,51H,3,10,22,24-26H2,1-2H3,(H,45,48)/t32-/m1/s1.

What are the key properties of (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

(2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 703.86 g/mol, XLogP of 8.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluorophenyl)methyl 2-[4-[[4-methyl-6-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 87742752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).