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

C35H37N3O5 — CID 69433687

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

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69433687) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69433687
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2cccc(C)n2)c1
• InChI: InChI=1S/C35H37N3O5/c1-4-43-28-14-10-12-26(23-28)19-21-38(22-20-33(39)40)35(42)32-18-8-6-16-30(32)29-15-5-7-17-31(29)34(41)37(3)24-27-13-9-11-25(2)36-27/h5-18,23H,4,19-22,24H2,1-3H3,(H,39,40)
• InChIKey: PFJNKXZYZOXOPB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69433687) is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2cccc(C)n2)c1.

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

The InChIKey is PFJNKXZYZOXOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-4-43-28-14-10-12-26(23-28)19-21-38(22-20-33(39)40)35(42)32-18-8-6-16-30(32)29-15-5-7-17-31(29)34(41)37(3)24-27-13-9-11-25(2)36-27/h5-18,23H,4,19-22,24H2,1-3H3,(H,39,40).

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

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 579.70 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69433687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).