3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride

C33H34ClN3O6 — CID 66937002

About 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride (PubChem CID 66937002) has the molecular formula C33H34ClN3O6 and a molecular weight of 604.10 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
• PubChem CID: 66937002
• Molecular Formula: C33H34ClN3O6
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.21
• IUPAC Name: 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
• SMILES: COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccnc2)c1.Cl
• InChI: InChI=1S/C33H33N3O6.ClH/c1-41-25-13-14-30(42-2)24(20-25)15-18-36(19-16-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-22-23-8-7-17-34-21-23;/h3-14,17,20-21H,15-16,18-19,22H2,1-2H3,(H,35,39)(H,37,38);1H
• InChIKey: ZGSPDBZZCFLPHH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride (CID 66937002) is 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride is COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccnc2)c1.Cl.

What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride?

The InChIKey is ZGSPDBZZCFLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6.ClH/c1-41-25-13-14-30(42-2)24(20-25)15-18-36(19-16-31(37)38)33(40)29-12-6-4-10-27(29)26-9-3-5-11-28(26)32(39)35-22-23-8-7-17-34-21-23;/h3-14,17,20-21H,15-16,18-19,22H2,1-2H3,(H,35,39)(H,37,38);1H.

What are the key properties of 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride?

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride has a molecular weight of 604.10 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 66937002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).