5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C19H36N6O6S2 — CID 18259499

About 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 18259499) has the molecular formula C19H36N6O6S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18259499
• Molecular Formula: C19H36N6O6S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.21
• IUPAC Name: 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H36N6O6S2/c1-33-9-7-13(23-16(27)11(21)10-32)18(29)24-12(4-2-3-8-20)17(28)25-14(19(30)31)5-6-15(22)26/h11-14,32H,2-10,20-21H2,1H3,(H2,22,26)(H,23,27)(H,24,29)(H,25,28)(H,30,31)
• InChIKey: JEAUWTTXDGJUCV-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	-2.07
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 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 18259499) is 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JEAUWTTXDGJUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6S2/c1-33-9-7-13(23-16(27)11(21)10-32)18(29)24-12(4-2-3-8-20)17(28)25-14(19(30)31)5-6-15(22)26/h11-14,32H,2-10,20-21H2,1H3,(H2,22,26)(H,23,27)(H,24,29)(H,25,28)(H,30,31).

What are the key properties of 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 508.67 g/mol, XLogP of -2.07, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).