2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C19H36N6O6 — CID 18237079

About 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18237079) has the molecular formula C19H36N6O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18237079
• Molecular Formula: C19H36N6O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.27
• IUPAC Name: 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H36N6O6/c1-10(2)15(19(30)31)25-18(29)13(7-8-14(22)26)24-17(28)12(6-4-5-9-20)23-16(27)11(3)21/h10-13,15H,4-9,20-21H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31)
• InChIKey: HIMLEGCOSSUPRB-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	-2.08
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-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 18237079) is 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

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

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

What is the InChIKey of 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is HIMLEGCOSSUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6/c1-10(2)15(19(30)31)25-18(29)13(7-8-14(22)26)24-17(28)12(6-4-5-9-20)23-16(27)11(3)21/h10-13,15H,4-9,20-21H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31).

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

2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 444.53 g/mol, XLogP of -2.08, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18237079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).