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

C19H33N7O7 — CID 18308952

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18308952) has the molecular formula C19H33N7O7 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18308952
• Molecular Formula: C19H33N7O7
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.24
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H33N7O7/c1-10(28)15(26-16(29)12(21)4-2-3-5-20)18(31)25-14(8-27)17(30)24-13(19(32)33)6-11-7-22-9-23-11/h7,9-10,12-15,27-28H,2-6,8,20-21H2,1H3,(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,32,33)
• InChIKey: FUWXGELSIIRSAU-UHFFFAOYSA-N
• XLogP: -3.68
• TPSA: 245.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18308952) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is FUWXGELSIIRSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O7/c1-10(28)15(26-16(29)12(21)4-2-3-5-20)18(31)25-14(8-27)17(30)24-13(19(32)33)6-11-7-22-9-23-11/h7,9-10,12-15,27-28H,2-6,8,20-21H2,1H3,(H,22,23)(H,24,30)(H,25,31)(H,26,29)(H,32,33).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 471.52 g/mol, XLogP of -3.68, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18308952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).