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

C29H34N4O5 — CID 69029244

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

3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 69029244) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 69029244
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@@H](CCO)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H34N4O5/c34-19-16-24(32-27(35)11-5-7-18-31-26-10-4-6-17-30-26)29(38)33-25(20-28(36)37)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-4,6,8-10,12-15,17,24-25,34H,5,7,11,16,18-20H2,(H,30,31)(H,32,35)(H,33,38)(H,36,37)/t24-,25?/m1/s1
• InChIKey: KZKUJOPZSWGYCY-IKOFQBKESA-N
• XLogP: 3.53
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.53
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)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 69029244) is 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

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

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

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

The InChIKey is KZKUJOPZSWGYCY-IKOFQBKESA-N. The full InChI is InChI=1S/C29H34N4O5/c34-19-16-24(32-27(35)11-5-7-18-31-26-10-4-6-17-30-26)29(38)33-25(20-28(36)37)23-14-12-22(13-15-23)21-8-2-1-3-9-21/h1-4,6,8-10,12-15,17,24-25,34H,5,7,11,16,18-20H2,(H,30,31)(H,32,35)(H,33,38)(H,36,37)/t24-,25?/m1/s1.

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

3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 3.53, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 69029244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).