2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C23H36N6O7 — CID 18303435

About 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18303435) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18303435
• Molecular Formula: C23H36N6O7
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H36N6O7/c1-13(30)19(22(34)28-17(23(35)36)11-14-7-3-2-4-8-14)29-21(33)16(12-18(26)31)27-20(32)15(25)9-5-6-10-24/h2-4,7-8,13,15-17,19,30H,5-6,9-12,24-25H2,1H3,(H2,26,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36)
• InChIKey: LVTJNBFJMNVGSX-UHFFFAOYSA-N
• XLogP: -2.52
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-2.52
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-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 18303435) is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LVTJNBFJMNVGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O7/c1-13(30)19(22(34)28-17(23(35)36)11-14-7-3-2-4-8-14)29-21(33)16(12-18(26)31)27-20(32)15(25)9-5-6-10-24/h2-4,7-8,13,15-17,19,30H,5-6,9-12,24-25H2,1H3,(H2,26,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36).

What are the key properties of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 508.58 g/mol, XLogP of -2.52, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18303435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).