2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C19H36N6O6S — CID 18304699

About 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18304699) has the molecular formula C19H36N6O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18304699
• Molecular Formula: C19H36N6O6S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C19H36N6O6S/c1-11(16(27)25-14(19(30)31)8-10-32-2)23-18(29)13(6-7-15(22)26)24-17(28)12(21)5-3-4-9-20/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31)
• InChIKey: ZXTRJDHMPJHDIL-UHFFFAOYSA-N
• XLogP: -1.98
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18304699) is 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is ZXTRJDHMPJHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6S/c1-11(16(27)25-14(19(30)31)8-10-32-2)23-18(29)13(6-7-15(22)26)24-17(28)12(21)5-3-4-9-20/h11-14H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31).

What are the key properties of 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 476.60 g/mol, XLogP of -1.98, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18304699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).