4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid

C23H36N6O7 — CID 67848193

About 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid

4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid (PubChem CID 67848193) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid
• PubChem CID: 67848193
• Molecular Formula: C23H36N6O7
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.26
• IUPAC Name: 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccccc1)C(=O)N(C(=O)C(N)CCCCN)C(C(=O)O)C(=O)C(N)CO
• InChI: InChI=1S/C23H36N6O7/c1-13(25)20(32)28-17(11-14-7-3-2-4-8-14)22(34)29(21(33)15(26)9-5-6-10-24)18(23(35)36)19(31)16(27)12-30/h2-4,7-8,13,15-18,30H,5-6,9-12,24-27H2,1H3,(H,28,32)(H,35,36)
• InChIKey: LRTKJLMRBCCTJJ-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 245.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid?

The IUPAC name of 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid (CID 67848193) is 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid.

What is the SMILES notation for 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid?

The canonical SMILES for 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)N(C(=O)C(N)CCCCN)C(C(=O)O)C(=O)C(N)CO.

What is the InChIKey of 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid?

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

What are the key properties of 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid?

4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid has a molecular weight of 508.58 g/mol, XLogP of -2.79, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid is sourced from PubChem (CID 67848193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).