3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C28H32N4O5 — CID 10185588

About 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10185588) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 10185588
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@@H](CO)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H32N4O5/c33-19-24(31-26(34)11-5-7-17-30-25-10-4-6-16-29-25)28(37)32-23(18-27(35)36)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23-24,33H,5,7,11,17-19H2,(H,29,30)(H,31,34)(H,32,37)(H,35,36)/t23?,24-/m1/s1
• InChIKey: FSXOYTMPYWLBLF-XMMISQBUSA-N
• XLogP: 3.14
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10185588) is 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)[C@@H](CO)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is FSXOYTMPYWLBLF-XMMISQBUSA-N. The full InChI is InChI=1S/C28H32N4O5/c33-19-24(31-26(34)11-5-7-17-30-25-10-4-6-16-29-25)28(37)32-23(18-27(35)36)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23-24,33H,5,7,11,17-19H2,(H,29,30)(H,31,34)(H,32,37)(H,35,36)/t23?,24-/m1/s1.

What are the key properties of 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 3.14, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10185588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).