2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C18H34N6O6 — CID 18304846

About 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18304846) has the molecular formula C18H34N6O6 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 18304846
• Molecular Formula: C18H34N6O6
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.25
• IUPAC Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O6/c1-10(2)15(18(29)30)24-14(26)9-22-17(28)12(6-7-13(21)25)23-16(27)11(20)5-3-4-8-19/h10-12,15H,3-9,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)
• InChIKey: XDMORIWFKXCJBK-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	-2.47
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 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18304846) is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is XDMORIWFKXCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O6/c1-10(2)15(18(29)30)24-14(26)9-22-17(28)12(6-7-13(21)25)23-16(27)11(20)5-3-4-8-19/h10-12,15H,3-9,19-20H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30).

What are the key properties of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 430.51 g/mol, XLogP of -2.47, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18304846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).