2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C20H40N6O5S2 — CID 18259106

About 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18259106) has the molecular formula C20H40N6O5S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18259106
• Molecular Formula: C20H40N6O5S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C20H40N6O5S2/c1-33-11-8-16(20(30)31)26-19(29)15(7-3-5-10-22)25-18(28)14(6-2-4-9-21)24-17(27)13(23)12-32/h13-16,32H,2-12,21-23H2,1H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
• InChIKey: YJTILCKPEMFZJE-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-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18259106) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

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

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic 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-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18259106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).