2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C20H36N6O8 — CID 22656670

About 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 22656670) has the molecular formula C20H36N6O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 22656670
• Molecular Formula: C20H36N6O8
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.26
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H36N6O8/c1-10(2)7-13(19(32)26-14(20(33)34)9-16(28)29)25-18(31)12(5-3-4-6-21)24-17(30)11(22)8-15(23)27/h10-14H,3-9,21-22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
• InChIKey: ROYNJMSUSRYNMR-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	-2.62
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-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 22656670) is 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

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

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The InChIKey is ROYNJMSUSRYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O8/c1-10(2)7-13(19(32)26-14(20(33)34)9-16(28)29)25-18(31)12(5-3-4-6-21)24-17(30)11(22)8-15(23)27/h10-14H,3-9,21-22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 488.54 g/mol, XLogP of -2.62, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22656670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).