3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C31H34N6O4 — CID 10187651

About 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10187651) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 10187651
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C31H34N6O4/c38-29(11-5-7-17-34-28-10-4-6-16-33-28)36-27(18-25-20-32-21-35-25)31(41)37-26(19-30(39)40)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-4,6,8-10,12-16,20-21,26-27H,5,7,11,17-19H2,(H,32,35)(H,33,34)(H,36,38)(H,37,41)(H,39,40)/t26?,27-/m0/s1
• InChIKey: PRIZFANURVSDFS-GEVKEYJPSA-N
• XLogP: 4.11
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.11
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)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10187651) is 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is PRIZFANURVSDFS-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H34N6O4/c38-29(11-5-7-17-34-28-10-4-6-16-33-28)36-27(18-25-20-32-21-35-25)31(41)37-26(19-30(39)40)24-14-12-23(13-15-24)22-8-2-1-3-9-22/h1-4,6,8-10,12-16,20-21,26-27H,5,7,11,17-19H2,(H,32,35)(H,33,34)(H,36,38)(H,37,41)(H,39,40)/t26?,27-/m0/s1.

What are the key properties of 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 554.65 g/mol, XLogP of 4.11, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-(1H-imidazol-5-yl)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10187651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).