6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C22H42N6O6S — CID 19997253

About 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 19997253) has the molecular formula C22H42N6O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 19997253
• Molecular Formula: C22H42N6O6S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.29
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H42N6O6S/c1-4-13(2)18(28-19(30)14(24)10-12-35-3)21(32)26-15(8-9-17(25)29)20(31)27-16(22(33)34)7-5-6-11-23/h13-16,18H,4-12,23-24H2,1-3H3,(H2,25,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34)
• InChIKey: UNGFEHBDWJATGX-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	-0.95
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 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 19997253) is 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(N)CCSC)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-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is UNGFEHBDWJATGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6S/c1-4-13(2)18(28-19(30)14(24)10-12-35-3)21(32)26-15(8-9-17(25)29)20(31)27-16(22(33)34)7-5-6-11-23/h13-16,18H,4-12,23-24H2,1-3H3,(H2,25,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 518.68 g/mol, XLogP of -0.95, 19 rotatable bonds, 7 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-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 19997253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).