3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

C33H31Cl2N3O4 — CID 69429081

About 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69429081) has the molecular formula C33H31Cl2N3O4 and a molecular weight of 604.53 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69429081
• Molecular Formula: C33H31Cl2N3O4
• Molecular Weight: 604.53 g/mol
• Exact Mass: 603.17
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cccc(CN(C)C(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C33H31Cl2N3O4/c1-22-8-7-9-25(36-22)21-37(2)32(41)28-12-5-3-10-26(28)27-11-4-6-13-29(27)33(42)38(19-17-31(39)40)18-16-23-14-15-24(34)20-30(23)35/h3-15,20H,16-19,21H2,1-2H3,(H,39,40)
• InChIKey: WVQLYFMZYHOTOC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69429081) is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is Cc1cccc(CN(C)C(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is WVQLYFMZYHOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N3O4/c1-22-8-7-9-25(36-22)21-37(2)32(41)28-12-5-3-10-26(28)27-11-4-6-13-29(27)33(42)38(19-17-31(39)40)18-16-23-14-15-24(34)20-30(23)35/h3-15,20H,16-19,21H2,1-2H3,(H,39,40).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 604.53 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69429081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).