2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C20H39N5O5S — CID 18304288

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18304288) has the molecular formula C20H39N5O5S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18304288
• Molecular Formula: C20H39N5O5S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.27
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C20H39N5O5S/c1-11(2)9-14(20(29)30)23-19(28)16(12(3)4)25-18(27)15(10-31)24-17(26)13(22)7-5-6-8-21/h11-16,31H,5-10,21-22H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)
• InChIKey: WITCDNIBZUSFMV-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18304288) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(CS)NC(=O)C(N)CCCCN)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is WITCDNIBZUSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5S/c1-11(2)9-14(20(29)30)23-19(28)16(12(3)4)25-18(27)15(10-31)24-17(26)13(22)7-5-6-8-21/h11-16,31H,5-10,21-22H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 461.63 g/mol, XLogP of -0.39, 15 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-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).