2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

C24H35N7O5 — CID 18492863

About 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18492863) has the molecular formula C24H35N7O5 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18492863
• Molecular Formula: C24H35N7O5
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H35N7O5/c1-15(29-22(33)18(26)12-17-13-27-14-28-17)21(32)30-19(9-5-6-10-25)23(34)31-20(24(35)36)11-16-7-3-2-4-8-16/h2-4,7-8,13-15,18-20H,5-6,9-12,25-26H2,1H3,(H,27,28)(H,29,33)(H,30,32)(H,31,34)(H,35,36)
• InChIKey: CBURCEXHLNYJMW-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18492863) is 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is CBURCEXHLNYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O5/c1-15(29-22(33)18(26)12-17-13-27-14-28-17)21(32)30-19(9-5-6-10-25)23(34)31-20(24(35)36)11-16-7-3-2-4-8-16/h2-4,7-8,13-15,18-20H,5-6,9-12,25-26H2,1H3,(H,27,28)(H,29,33)(H,30,32)(H,31,34)(H,35,36).

What are the key properties of 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 501.59 g/mol, XLogP of -0.79, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).