3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C35H37N5O4S — CID 56602396

About 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56602396) has the molecular formula C35H37N5O4S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 56602396
• Molecular Formula: C35H37N5O4S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.26
• IUPAC Name: 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: Cc1ccc(-c2cnc(NC(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSCCC(=O)O)c3)nc2)cc1C
• InChI: InChI=1S/C35H37N5O4S/c1-23-9-10-26(17-24(23)2)28-20-36-35(37-21-28)39-34(44)30-19-29(40-14-4-3-5-15-40)11-12-31(30)38-33(43)27-8-6-7-25(18-27)22-45-16-13-32(41)42/h6-12,17-21H,3-5,13-16,22H2,1-2H3,(H,38,43)(H,41,42)(H,36,37,39,44)
• InChIKey: IFCWAOGVOHCFBI-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56602396) is 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is Cc1ccc(-c2cnc(NC(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSCCC(=O)O)c3)nc2)cc1C.

What is the InChIKey of 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is IFCWAOGVOHCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4S/c1-23-9-10-26(17-24(23)2)28-20-36-35(37-21-28)39-34(44)30-19-29(40-14-4-3-5-15-40)11-12-31(30)38-33(43)27-8-6-7-25(18-27)22-45-16-13-32(41)42/h6-12,17-21H,3-5,13-16,22H2,1-2H3,(H,38,43)(H,41,42)(H,36,37,39,44).

What are the key properties of 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 623.78 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56602396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).