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

C34H35N3O4 — CID 69430103

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

3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69430103) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69430103
• Molecular Formula: C34H35N3O4
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1cccc(CN(C)C(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccccc2C)n1
• InChI: InChI=1S/C34H35N3O4/c1-24-11-4-5-13-26(24)19-21-37(22-20-32(38)39)34(41)31-18-9-7-16-29(31)28-15-6-8-17-30(28)33(40)36(3)23-27-14-10-12-25(2)35-27/h4-18H,19-23H2,1-3H3,(H,38,39)
• InChIKey: CZCSPXCBUWXPNG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (CID 69430103) is 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is Cc1cccc(CN(C)C(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccccc2C)n1.

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

The InChIKey is CZCSPXCBUWXPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-24-11-4-5-13-26(24)19-21-37(22-20-32(38)39)34(41)31-18-9-7-16-29(31)28-15-6-8-17-30(28)33(40)36(3)23-27-14-10-12-25(2)35-27/h4-18H,19-23H2,1-3H3,(H,38,39).

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

3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 549.67 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69430103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).