5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C16H30N6O6S — CID 18304044

About 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18304044) has the molecular formula C16H30N6O6S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18304044
• Molecular Formula: C16H30N6O6S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.19
• IUPAC Name: 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C16H30N6O6S/c17-6-2-1-3-9(18)14(25)22-11(8-29)15(26)20-7-13(24)21-10(16(27)28)4-5-12(19)23/h9-11,29H,1-8,17-18H2,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: CYMFJWVLXCZLHW-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	-3.19
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-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18304044) is 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is CYMFJWVLXCZLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O6S/c17-6-2-1-3-9(18)14(25)22-11(8-29)15(26)20-7-13(24)21-10(16(27)28)4-5-12(19)23/h9-11,29H,1-8,17-18H2,(H2,19,23)(H,20,26)(H,21,24)(H,22,25)(H,27,28).

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

5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 434.52 g/mol, XLogP of -3.19, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18304044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).