benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate

C27H34N2O4S2 — CID 70051326

About benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate

benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 70051326) has the molecular formula C27H34N2O4S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
• PubChem CID: 70051326
• Molecular Formula: C27H34N2O4S2
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.20
• IUPAC Name: benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
• SMILES: CC(C)CC(CNC(Cc1cccs1)C(=O)CSCc1ccco1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H34N2O4S2/c1-20(2)14-22(29-27(31)33-17-21-8-4-3-5-9-21)16-28-25(15-24-11-7-13-35-24)26(30)19-34-18-23-10-6-12-32-23/h3-13,20,22,25,28H,14-19H2,1-2H3,(H,29,31)
• InChIKey: QBOBAQYJIMQYQN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate (CID 70051326) is benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate is CC(C)CC(CNC(Cc1cccs1)C(=O)CSCc1ccco1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?

The InChIKey is QBOBAQYJIMQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S2/c1-20(2)14-22(29-27(31)33-17-21-8-4-3-5-9-21)16-28-25(15-24-11-7-13-35-24)26(30)19-34-18-23-10-6-12-32-23/h3-13,20,22,25,28H,14-19H2,1-2H3,(H,29,31).

What are the key properties of benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate?

benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 514.71 g/mol, XLogP of 5.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 70051326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).