2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C19H33N7O9 — CID 18304730

About 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18304730) has the molecular formula C19H33N7O9 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• PubChem CID: 18304730
• Molecular Formula: C19H33N7O9
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O9/c20-6-2-1-3-9(21)16(31)24-10(4-5-13(22)27)17(32)25-11(7-14(23)28)18(33)26-12(19(34)35)8-15(29)30/h9-12H,1-8,20-21H2,(H2,22,27)(H2,23,28)(H,24,31)(H,25,32)(H,26,33)(H,29,30)(H,34,35)
• InChIKey: LBDIKQLPDWLNDS-UHFFFAOYSA-N
• XLogP: -4.40
• TPSA: 300.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18304730) is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The InChIKey is LBDIKQLPDWLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O9/c20-6-2-1-3-9(21)16(31)24-10(4-5-13(22)27)17(32)25-11(7-14(23)28)18(33)26-12(19(34)35)8-15(29)30/h9-12H,1-8,20-21H2,(H2,22,27)(H2,23,28)(H,24,31)(H,25,32)(H,26,33)(H,29,30)(H,34,35).

What are the key properties of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 503.51 g/mol, XLogP of -4.40, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18304730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).