6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C17H31N7O7 — CID 18233426

About 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 18233426) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 18233426
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H31N7O7/c1-8(19)14(27)23-10(6-12(20)25)16(29)24-11(7-13(21)26)15(28)22-9(17(30)31)4-2-3-5-18/h8-11H,2-7,18-19H2,1H3,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31)
• InChIKey: SQPAISNIMOZTGB-UHFFFAOYSA-N
• XLogP: -4.25
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	-4.25
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 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 18233426) is 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is SQPAISNIMOZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c1-8(19)14(27)23-10(6-12(20)25)16(29)24-11(7-13(21)26)15(28)22-9(17(30)31)4-2-3-5-18/h8-11H,2-7,18-19H2,1H3,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31).

What are the key properties of 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 445.48 g/mol, XLogP of -4.25, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18233426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).