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

C20H38N6O6S — CID 18259080

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18259080) has the molecular formula C20H38N6O6S and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18259080
• Molecular Formula: C20H38N6O6S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.26
• IUPAC Name: 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H38N6O6S/c1-11(2)9-15(19(30)25-14(20(31)32)6-7-16(23)27)26-18(29)13(5-3-4-8-21)24-17(28)12(22)10-33/h11-15,33H,3-10,21-22H2,1-2H3,(H2,23,27)(H,24,28)(H,25,30)(H,26,29)(H,31,32)
• InChIKey: XNYFYIKBVOSKOO-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	8
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 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18259080) is 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is XNYFYIKBVOSKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O6S/c1-11(2)9-15(19(30)25-14(20(31)32)6-7-16(23)27)26-18(29)13(5-3-4-8-21)24-17(28)12(22)10-33/h11-15,33H,3-10,21-22H2,1-2H3,(H2,23,27)(H,24,28)(H,25,30)(H,26,29)(H,31,32).

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

5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 490.63 g/mol, XLogP of -1.78, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18259080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).