2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C19H37N7O6S — CID 18306706

About 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18306706) has the molecular formula C19H37N7O6S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18306706
• Molecular Formula: C19H37N7O6S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H37N7O6S/c20-7-3-1-5-11(22)16(28)24-12(6-2-4-8-21)17(29)25-13(9-15(23)27)18(30)26-14(10-33)19(31)32/h11-14,33H,1-10,20-22H2,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32)
• InChIKey: ANRJXDHRCCEYSW-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 245.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	-3.08
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-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18306706) is 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is ANRJXDHRCCEYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O6S/c20-7-3-1-5-11(22)16(28)24-12(6-2-4-8-21)17(29)25-13(9-15(23)27)18(30)26-14(10-33)19(31)32/h11-14,33H,1-10,20-22H2,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32).

What are the key properties of 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 491.62 g/mol, XLogP of -3.08, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18306706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).