tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate

C27H36N2O6S — CID 44764935

IUPACtert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H36N2O6S/c1-27(2,3)35-26(31)28-16-7-5-6-8-24(30)29-25(19-9-12-22(13-10-19)36(4,32)33)21-11-14-23-20(18-21)15-17-34-23/h9-14,18,25H,5-8,15-17H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyCDMYTYJJFJVJGE-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.32
Rot. Bonds10

About tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate (PubChem CID 44764935) has the molecular formula C27H36N2O6S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate
PubChem CID44764935
Molecular FormulaC27H36N2O6S
Molecular Weight516.66 g/mol
Exact Mass516.23
IUPAC Nametert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H36N2O6S/c1-27(2,3)35-26(31)28-16-7-5-6-8-24(30)29-25(19-9-12-22(13-10-19)36(4,32)33)21-11-14-23-20(18-21)15-17-34-23/h9-14,18,25H,5-8,15-17H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyCDMYTYJJFJVJGE-UHFFFAOYSA-N
XLogP4.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate (CID 44764935) is tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate?
The InChIKey is CDMYTYJJFJVJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6S/c1-27(2,3)35-26(31)28-16-7-5-6-8-24(30)29-25(19-9-12-22(13-10-19)36(4,32)33)21-11-14-23-20(18-21)15-17-34-23/h9-14,18,25H,5-8,15-17H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 44764935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).