2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

C22H41N5O7 — CID 22706242

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 22706242) has the molecular formula C22H41N5O7 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 22706242
• Molecular Formula: C22H41N5O7
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.30
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H41N5O7/c1-5-13(4)18(27-19(30)14(24)10-12(2)3)21(32)25-15(8-6-7-9-23)20(31)26-16(22(33)34)11-17(28)29/h12-16,18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)
• InChIKey: DBGFLHCZWFTPOO-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (CID 22706242) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is DBGFLHCZWFTPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7/c1-5-13(4)18(27-19(30)14(24)10-12(2)3)21(32)25-15(8-6-7-9-23)20(31)26-16(22(33)34)11-17(28)29/h12-16,18H,5-11,23-24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 487.60 g/mol, XLogP of -0.45, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 22706242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).