5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C22H41N5O7 — CID 18306386

About 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18306386) has the molecular formula C22H41N5O7 and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18306386
• Molecular Formula: C22H41N5O7
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.30
• IUPAC Name: 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H41N5O7/c1-12(2)11-16(26-19(30)14(24)7-5-6-10-23)21(32)25-15(8-9-17(28)29)20(31)27-18(13(3)4)22(33)34/h12-16,18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)
• InChIKey: XTCJKLWYXRJCPM-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18306386) is 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XTCJKLWYXRJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7/c1-12(2)11-16(26-19(30)14(24)7-5-6-10-23)21(32)25-15(8-9-17(28)29)20(31)27-18(13(3)4)22(33)34/h12-16,18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34).

What are the key properties of 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 487.60 g/mol, XLogP of -0.45, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-methylpropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18306386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).