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

C19H37N5O5S3 — CID 18259524

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18259524) has the molecular formula C19H37N5O5S3 and a molecular weight of 511.74 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18259524
• Molecular Formula: C19H37N5O5S3
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H37N5O5S3/c1-31-9-6-13(22-16(25)12(21)11-30)17(26)23-14(7-10-32-2)18(27)24-15(19(28)29)5-3-4-8-20/h12-15,30H,3-11,20-21H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
• InChIKey: CUYYEEWVKGUMQM-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
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 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18259524) is 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is CUYYEEWVKGUMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O5S3/c1-31-9-6-13(22-16(25)12(21)11-30)17(26)23-14(7-10-32-2)18(27)24-15(19(28)29)5-3-4-8-20/h12-15,30H,3-11,20-21H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29).

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

6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 511.74 g/mol, XLogP of -0.58, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18259524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).