2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C20H39N5O5S — CID 18302572

About 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18302572) has the molecular formula C20H39N5O5S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18302572
• Molecular Formula: C20H39N5O5S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.27
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C20H39N5O5S/c1-12(2)11-16(20(29)30)25-19(28)15(8-10-31-4)24-17(26)13(3)23-18(27)14(22)7-5-6-9-21/h12-16H,5-11,21-22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30)
• InChIKey: KOLGEDABESQPII-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
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)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 18302572) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is KOLGEDABESQPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5S/c1-12(2)11-16(20(29)30)25-19(28)15(8-10-31-4)24-17(26)13(3)23-18(27)14(22)7-5-6-9-21/h12-16H,5-11,21-22H2,1-4H3,(H,23,27)(H,24,26)(H,25,28)(H,29,30).

What are the key properties of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 461.63 g/mol, XLogP of -0.20, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18302572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).