(2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

C44H37ClN2O4S — CID 155907144

About (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 155907144) has the molecular formula C44H37ClN2O4S and a molecular weight of 725.31 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
• PubChem CID: 155907144
• Molecular Formula: C44H37ClN2O4S
• Molecular Weight: 725.31 g/mol
• Exact Mass: 724.22
• IUPAC Name: (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid
• SMILES: Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3cccc(-c4ccccc4-c4ccc(Cl)cc4)c3)cc2)cc1
• InChI: InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1
• InChIKey: COHZWEMEHOCPAK-RWYGWLOXSA-N
• XLogP: 10.39
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.31
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid (CID 155907144) is (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3cccc(-c4ccccc4-c4ccc(Cl)cc4)c3)cc2)cc1.

What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?

The InChIKey is COHZWEMEHOCPAK-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1.

What are the key properties of (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid?

(2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 725.31 g/mol, XLogP of 10.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-benzylsulfanyl-2-[[[4-[3-[2-(4-chlorophenyl)phenyl]phenyl]benzoyl]-[(4-methylphenyl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 155907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).