5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide

C28H42N4O6S2 — CID 70402340

About 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide (PubChem CID 70402340) has the molecular formula C28H42N4O6S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 70402340
• Molecular Formula: C28H42N4O6S2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.25
• IUPAC Name: 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCC(=O)CCSCCCCCCCCCCSCCC(=O)CNC(=O)c2cc(C)on2)no1
• InChI: InChI=1S/C28H42N4O6S2/c1-21-17-25(31-37-21)27(35)29-19-23(33)11-15-39-13-9-7-5-3-4-6-8-10-14-40-16-12-24(34)20-30-28(36)26-18-22(2)38-32-26/h17-18H,3-16,19-20H2,1-2H3,(H,29,35)(H,30,36)
• InChIKey: BWTHGBCMMZLBQH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide (CID 70402340) is 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCC(=O)CCSCCCCCCCCCCSCCC(=O)CNC(=O)c2cc(C)on2)no1.

What is the InChIKey of 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide?

The InChIKey is BWTHGBCMMZLBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6S2/c1-21-17-25(31-37-21)27(35)29-19-23(33)11-15-39-13-9-7-5-3-4-6-8-10-14-40-16-12-24(34)20-30-28(36)26-18-22(2)38-32-26/h17-18H,3-16,19-20H2,1-2H3,(H,29,35)(H,30,36).

What are the key properties of 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide?

5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 4.94, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-[10-[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-oxobutyl]sulfanyldecylsulfanyl]-2-oxobutyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70402340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).