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

C21H40N6O7 — CID 18749675

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18749675) 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]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18749675
• 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]-3-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H40N6O7/c1-4-11(2)17(20(32)26-14(21(33)34)8-9-15(23)29)27-18(30)13(7-5-6-10-22)25-19(31)16(24)12(3)28/h11-14,16-17,28H,4-10,22,24H2,1-3H3,(H2,23,29)(H,25,31)(H,26,32)(H,27,30)(H,33,34)
• InChIKey: JCWMMYPQURZSBI-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]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18749675) is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-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]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(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]-3-methylpentanoyl]amino]-5-oxopentanoic acid?

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-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]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).