2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C26H38N8O6 — CID 18307578

About 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18307578) has the molecular formula C26H38N8O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18307578
• Molecular Formula: C26H38N8O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.29
• IUPAC Name: 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H38N8O6/c27-11-5-4-8-18(28)23(36)33-20(12-16-6-2-1-3-7-16)25(38)32-19(9-10-22(29)35)24(37)34-21(26(39)40)13-17-14-30-15-31-17/h1-3,6-7,14-15,18-21H,4-5,8-13,27-28H2,(H2,29,35)(H,30,31)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: BYBIJHNXWHKXJX-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18307578) is 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is BYBIJHNXWHKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O6/c27-11-5-4-8-18(28)23(36)33-20(12-16-6-2-1-3-7-16)25(38)32-19(9-10-22(29)35)24(37)34-21(26(39)40)13-17-14-30-15-31-17/h1-3,6-7,14-15,18-21H,4-5,8-13,27-28H2,(H2,29,35)(H,30,31)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

What are the key properties of 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 558.64 g/mol, XLogP of -1.54, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18307578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).