2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H33N7O6 — CID 18237266

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18237266) has the molecular formula C19H33N7O6 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18237266
• Molecular Formula: C19H33N7O6
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.25
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)O
• InChI: InChI=1S/C19H33N7O6/c1-10(21)16(28)24-13(5-3-4-6-20)17(29)26-15(11(2)27)18(30)25-14(19(31)32)7-12-8-22-9-23-12/h8-11,13-15,27H,3-7,20-21H2,1-2H3,(H,22,23)(H,24,28)(H,25,30)(H,26,29)(H,31,32)
• InChIKey: FPIKBWQWYZRXTN-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 225.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	-2.65
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-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18237266) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is FPIKBWQWYZRXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O6/c1-10(21)16(28)24-13(5-3-4-6-20)17(29)26-15(11(2)27)18(30)25-14(19(31)32)7-12-8-22-9-23-12/h8-11,13-15,27H,3-7,20-21H2,1-2H3,(H,22,23)(H,24,28)(H,25,30)(H,26,29)(H,31,32).

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

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 455.52 g/mol, XLogP of -2.65, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18237266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).