4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C20H37N5O8 — CID 18749608

About 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18749608) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18749608
• Molecular Formula: C20H37N5O8
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.26
• IUPAC Name: 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C20H37N5O8/c1-10(2)16(20(32)33)25-18(30)13(7-8-14(27)28)23-17(29)12(6-4-5-9-21)24-19(31)15(22)11(3)26/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: VOWTWZLCHDGAMW-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	-2.12
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 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 18749608) is 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is VOWTWZLCHDGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-10(2)16(20(32)33)25-18(30)13(7-8-14(27)28)23-17(29)12(6-4-5-9-21)24-19(31)15(22)11(3)26/h10-13,15-16,26H,4-9,21-22H2,1-3H3,(H,23,29)(H,24,31)(H,25,30)(H,27,28)(H,32,33).

What are the key properties of 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 475.54 g/mol, XLogP of -2.12, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18749608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).