2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

C22H41N5O7 — CID 18306052

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18306052) has the molecular formula C22H41N5O7 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 18306052
• Molecular Formula: C22H41N5O7
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
• InChI: InChI=1S/C22H41N5O7/c1-5-12(3)17(20(31)25-15(22(33)34)11-16(28)29)27-21(32)18(13(4)6-2)26-19(30)14(24)9-7-8-10-23/h12-15,17-18H,5-11,23-24H2,1-4H3,(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)
• InChIKey: NTWSNTJTNFKCGK-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-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18306052) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

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

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

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

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

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]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-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18306052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).