2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C18H34N6O7S — CID 18304783

About 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18304783) has the molecular formula C18H34N6O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18304783
• Molecular Formula: C18H34N6O7S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.22
• IUPAC Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O7S/c1-9(25)14(18(30)31)24-17(29)12(8-32)23-16(28)11(5-6-13(21)26)22-15(27)10(20)4-2-3-7-19/h9-12,14,25,32H,2-8,19-20H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)
• InChIKey: PWYVQVDOBPQWRU-UHFFFAOYSA-N
• XLogP: -3.44
• TPSA: 239.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	9
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 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18304783) is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CS)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]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is PWYVQVDOBPQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7S/c1-9(25)14(18(30)31)24-17(29)12(8-32)23-16(28)11(5-6-13(21)26)22-15(27)10(20)4-2-3-7-19/h9-12,14,25,32H,2-8,19-20H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31).

What are the key properties of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 478.57 g/mol, XLogP of -3.44, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18304783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).