N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide

C27H40N2O5S — CID 70050903

About N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide

N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 70050903) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
• PubChem CID: 70050903
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
• SMILES: CCCCC(NCC(CC(C)C)NC(=O)c1cc(OC)cc(OC)c1)C(=O)CSCc1ccco1
• InChI: InChI=1S/C27H40N2O5S/c1-6-7-10-25(26(30)18-35-17-22-9-8-11-34-22)28-16-21(12-19(2)3)29-27(31)20-13-23(32-4)15-24(14-20)33-5/h8-9,11,13-15,19,21,25,28H,6-7,10,12,16-18H2,1-5H3,(H,29,31)
• InChIKey: TVQKOTXADPUFSP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide (CID 70050903) is N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide is CCCCC(NCC(CC(C)C)NC(=O)c1cc(OC)cc(OC)c1)C(=O)CSCc1ccco1.

What is the InChIKey of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide?

The InChIKey is TVQKOTXADPUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-6-7-10-25(26(30)18-35-17-22-9-8-11-34-22)28-16-21(12-19(2)3)29-27(31)20-13-23(32-4)15-24(14-20)33-5/h8-9,11,13-15,19,21,25,28H,6-7,10,12,16-18H2,1-5H3,(H,29,31).

What are the key properties of N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide?

N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 504.69 g/mol, XLogP of 5.09, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 70050903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).