3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C29H33N5O5 — CID 10119305

About 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10119305) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 10119305
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H33N5O5/c30-25(35)16-15-23(33-27(36)10-6-18-32-26-9-4-5-17-31-26)29(39)34-24(19-28(37)38)22-13-11-21(12-14-22)20-7-2-1-3-8-20/h1-5,7-9,11-14,17,23-24H,6,10,15-16,18-19H2,(H2,30,35)(H,31,32)(H,33,36)(H,34,39)(H,37,38)/t23-,24?/m0/s1
• InChIKey: ARAXKGCCMWKXJQ-UXMRNZNESA-N
• XLogP: 3.02
• TPSA: 163.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.02
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-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10119305) is 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid is NC(=O)CC[C@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is ARAXKGCCMWKXJQ-UXMRNZNESA-N. The full InChI is InChI=1S/C29H33N5O5/c30-25(35)16-15-23(33-27(36)10-6-18-32-26-9-4-5-17-31-26)29(39)34-24(19-28(37)38)22-13-11-21(12-14-22)20-7-2-1-3-8-20/h1-5,7-9,11-14,17,23-24H,6,10,15-16,18-19H2,(H2,30,35)(H,31,32)(H,33,36)(H,34,39)(H,37,38)/t23-,24?/m0/s1.

What are the key properties of 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 531.61 g/mol, XLogP of 3.02, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10119305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).