6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

C20H38N6O7S — CID 18747743

About 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 18747743) has the molecular formula C20H38N6O7S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 18747743
• Molecular Formula: C20H38N6O7S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.25
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H38N6O7S/c1-11(27)16(23)19(31)25-12(6-7-15(22)28)17(29)24-13(8-10-34-2)18(30)26-14(20(32)33)5-3-4-9-21/h11-14,16,27H,3-10,21,23H2,1-2H3,(H2,22,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)
• InChIKey: NYODYHNGKSWARJ-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (CID 18747743) is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is NYODYHNGKSWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O7S/c1-11(27)16(23)19(31)25-12(6-7-15(22)28)17(29)24-13(8-10-34-2)18(30)26-14(20(32)33)5-3-4-9-21/h11-14,16,27H,3-10,21,23H2,1-2H3,(H2,22,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 506.63 g/mol, XLogP of -2.62, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18747743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).