2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C17H31N7O7 — CID 18303145

About 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18303145) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18303145
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H31N7O7/c1-8(17(30)31)22-15(28)10(6-12(20)25)24-16(29)11(7-13(21)26)23-14(27)9(19)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: VTKQKKIDBHQMFE-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 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18303145) is 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

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

What is the InChIKey of 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is VTKQKKIDBHQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c1-8(17(30)31)22-15(28)10(6-12(20)25)24-16(29)11(7-13(21)26)23-14(27)9(19)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 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic 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 2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18303145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).