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

C20H35N7O9 — CID 18304732

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

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18304732) has the molecular formula C20H35N7O9 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 18304732
• Molecular Formula: C20H35N7O9
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N7O9/c21-8-2-1-3-10(22)17(32)25-11(4-6-14(23)28)18(33)27-13(9-15(24)29)19(34)26-12(20(35)36)5-7-16(30)31/h10-13H,1-9,21-22H2,(H2,23,28)(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36)
• InChIKey: ORFIWQHENMOYDL-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 300.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-4.01
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]pentanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18304732) is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

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

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

The InChIKey is ORFIWQHENMOYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O9/c21-8-2-1-3-10(22)17(32)25-11(4-6-14(23)28)18(33)27-13(9-15(24)29)19(34)26-12(20(35)36)5-7-16(30)31/h10-13H,1-9,21-22H2,(H2,23,28)(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36).

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

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 517.54 g/mol, XLogP of -4.01, 19 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]pentanedioic acid is sourced from PubChem (CID 18304732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).