5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C21H40N6O7 — CID 18749695

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18749695) has the molecular formula C21H40N6O7 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18749695
• Molecular Formula: C21H40N6O7
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.30
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H40N6O7/c1-11(2)10-15(19(31)26-14(21(33)34)7-8-16(23)29)27-18(30)13(6-4-5-9-22)25-20(32)17(24)12(3)28/h11-15,17,28H,4-10,22,24H2,1-3H3,(H2,23,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
• InChIKey: UARVFBDJGKSGIR-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	-2.33
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]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18749695) is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)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]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UARVFBDJGKSGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O7/c1-11(2)10-15(19(31)26-14(21(33)34)7-8-16(23)29)27-18(30)13(6-4-5-9-22)25-20(32)17(24)12(3)28/h11-15,17,28H,4-10,22,24H2,1-3H3,(H2,23,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34).

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 488.59 g/mol, XLogP of -2.33, 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]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18749695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).