oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H38N2O6S — CID 18941249

About oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18941249) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18941249
• Molecular Formula: C28H38N2O6S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.25
• IUPAC Name: oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OCC1CCCCO1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C28H38N2O6S/c1-20(2)15-25(30-28(33)36-17-22-11-6-7-13-34-22)27(32)29-24(16-21-9-4-3-5-10-21)26(31)19-37-18-23-12-8-14-35-23/h3-5,8-10,12,14,20,22,24-25H,6-7,11,13,15-19H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: HQZMJHPKTJRRTA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18941249) is oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCC1CCCCO1)C(=O)NC(Cc1ccccc1)C(=O)CSCc1ccco1.

What is the InChIKey of oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HQZMJHPKTJRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-20(2)15-25(30-28(33)36-17-22-11-6-7-13-34-22)27(32)29-24(16-21-9-4-3-5-10-21)26(31)19-37-18-23-12-8-14-35-23/h3-5,8-10,12,14,20,22,24-25H,6-7,11,13,15-19H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 530.69 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-ylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18941249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).