benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate

C29H32N2O6S2 — CID 44764573

About benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate

benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate (PubChem CID 44764573) has the molecular formula C29H32N2O6S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
• PubChem CID: 44764573
• Molecular Formula: C29H32N2O6S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.17
• IUPAC Name: benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
• SMILES: CC(C)SC(NC(=O)OCc1ccccc1)C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H32N2O6S2/c1-19(2)38-28(31-29(33)37-18-20-7-5-4-6-8-20)27(32)30-26(21-9-12-24(13-10-21)39(3,34)35)23-11-14-25-22(17-23)15-16-36-25/h4-14,17,19,26,28H,15-16,18H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: CCEFATCJJOTUME-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?

The IUPAC name of benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate (CID 44764573) is benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate is CC(C)SC(NC(=O)OCc1ccccc1)C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)CCO2.

What is the InChIKey of benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?

The InChIKey is CCEFATCJJOTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S2/c1-19(2)38-28(31-29(33)37-18-20-7-5-4-6-8-20)27(32)30-26(21-9-12-24(13-10-21)39(3,34)35)23-11-14-25-22(17-23)15-16-36-25/h4-14,17,19,26,28H,15-16,18H2,1-3H3,(H,30,32)(H,31,33).

What are the key properties of benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate?

benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate is sourced from PubChem (CID 44764573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).