2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C23H31N7O5S2 — CID 18717737

About 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 18717737) has the molecular formula C23H31N7O5S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• PubChem CID: 18717737
• Molecular Formula: C23H31N7O5S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
• SMILES: COOSN1CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C1Cc1ccccc1
• InChI: InChI=1S/C23H31N7O5S2/c1-34-35-37-30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27)
• InChIKey: GWPVGSGKJWIEMJ-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 165.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The IUPAC name of 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 18717737) is 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

What is the SMILES notation for 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The canonical SMILES for 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is COOSN1CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C1Cc1ccccc1.

What is the InChIKey of 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

The InChIKey is GWPVGSGKJWIEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O5S2/c1-34-35-37-30-12-11-29(22(33)18(30)14-16-6-3-2-4-7-16)15-19(31)28-17(8-5-9-27-23(24)25)20(32)21-26-10-13-36-21/h2-4,6-7,10,13,17-18H,5,8-9,11-12,14-15H2,1H3,(H,28,31)(H4,24,25,27).

What are the key properties of 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?

2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 549.68 g/mol, XLogP of 0.76, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 18717737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).