5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C24H38N6O7 — CID 18749754

About 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18749754) has the molecular formula C24H38N6O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18749754
• Molecular Formula: C24H38N6O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C24H38N6O7/c1-14(31)20(27)23(35)28-16(9-5-6-12-25)21(33)30-18(13-15-7-3-2-4-8-15)22(34)29-17(24(36)37)10-11-19(26)32/h2-4,7-8,14,16-18,20,31H,5-6,9-13,25,27H2,1H3,(H2,26,32)(H,28,35)(H,29,34)(H,30,33)(H,36,37)
• InChIKey: RYAFFRCTPDOVHT-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	-2.13
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 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 18749754) is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RYAFFRCTPDOVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O7/c1-14(31)20(27)23(35)28-16(9-5-6-12-25)21(33)30-18(13-15-7-3-2-4-8-15)22(34)29-17(24(36)37)10-11-19(26)32/h2-4,7-8,14,16-18,20,31H,5-6,9-13,25,27H2,1H3,(H2,26,32)(H,28,35)(H,29,34)(H,30,33)(H,36,37).

What are the key properties of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 522.60 g/mol, XLogP of -2.13, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18749754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).