3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C33H31N3O4 — CID 69430132

About 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69430132) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• PubChem CID: 69430132
• Molecular Formula: C33H31N3O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NC1CCc2ccccc21
• InChI: InChI=1S/C33H31N3O4/c37-31(38)18-21-36(20-17-23-8-7-19-34-22-23)33(40)29-14-6-4-12-27(29)26-11-3-5-13-28(26)32(39)35-30-16-15-24-9-1-2-10-25(24)30/h1-14,19,22,30H,15-18,20-21H2,(H,35,39)(H,37,38)
• InChIKey: UMVGVKRTLVQWPW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The IUPAC name of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69430132) is 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NC1CCc2ccccc21.

What is the InChIKey of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

The InChIKey is UMVGVKRTLVQWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c37-31(38)18-21-36(20-17-23-8-7-19-34-22-23)33(40)29-14-6-4-12-27(29)26-11-3-5-13-28(26)32(39)35-30-16-15-24-9-1-2-10-25(24)30/h1-14,19,22,30H,15-18,20-21H2,(H,35,39)(H,37,38).

What are the key properties of 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?

3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 533.63 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69430132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).