2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C20H40N6O5S2 — CID 18307274

About 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18307274) has the molecular formula C20H40N6O5S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18307274
• Molecular Formula: C20H40N6O5S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H40N6O5S2/c1-33-11-8-15(24-17(27)13(23)6-2-4-9-21)19(29)25-14(7-3-5-10-22)18(28)26-16(12-32)20(30)31/h13-16,32H,2-12,21-23H2,1H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)
• InChIKey: NOMALSSKMWDSTA-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 202.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18307274) is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is NOMALSSKMWDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O5S2/c1-33-11-8-15(24-17(27)13(23)6-2-4-9-21)19(29)25-14(7-3-5-10-22)18(28)26-16(12-32)20(30)31/h13-16,32H,2-12,21-23H2,1H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31).

What are the key properties of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 508.71 g/mol, XLogP of -1.21, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18307274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).