6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C17H33N5O5S2 — CID 18254736

About 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18254736) has the molecular formula C17H33N5O5S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18254736
• Molecular Formula: C17H33N5O5S2
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.19
• IUPAC Name: 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C17H33N5O5S2/c1-10(20-15(24)11(19)9-28)14(23)21-12(6-8-29-2)16(25)22-13(17(26)27)5-3-4-7-18/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)
• InChIKey: DZNLDEODGUDOTJ-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18254736) is 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

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

What is the InChIKey of 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is DZNLDEODGUDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5S2/c1-10(20-15(24)11(19)9-28)14(23)21-12(6-8-29-2)16(25)22-13(17(26)27)5-3-4-7-18/h10-13,28H,3-9,18-19H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27).

What are the key properties of 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 451.62 g/mol, XLogP of -1.32, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18254736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).