6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C19H36N6O6S — CID 18262198

About 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18262198) has the molecular formula C19H36N6O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18262198
• Molecular Formula: C19H36N6O6S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.24
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H36N6O6S/c1-10(2)15(25-16(27)11(21)9-32)18(29)23-12(6-7-14(22)26)17(28)24-13(19(30)31)5-3-4-8-20/h10-13,15,32H,3-9,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31)
• InChIKey: HXCFSYXEVXGXPZ-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	-2.17
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 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18262198) is 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is HXCFSYXEVXGXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6S/c1-10(2)15(25-16(27)11(21)9-32)18(29)23-12(6-7-14(22)26)17(28)24-13(19(30)31)5-3-4-8-20/h10-13,15,32H,3-9,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31).

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

6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 476.60 g/mol, XLogP of -2.17, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18262198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).