methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

C32H42FN3O10S — CID 168884563

IUPACmethyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C32H42FN3O10S/c1-8-14-43-30(38)34-47(40,41)36(19-27(37)42-7)29-26(44-20-22-12-10-9-11-13-22)16-25-24(28(29)33)15-23(45-25)18-35(17-21(2)3)31(39)46-32(4,5)6/h8-13,16,21,23H,1,14-15,17-20H2,2-7H3,(H,34,38)
InChIKeyYWUXFPCKWIXKTQ-UHFFFAOYSA-N
MW679.76 g/mol
LogP4.74
Rot. Bonds14

About methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (PubChem CID 168884563) has the molecular formula C32H42FN3O10S and a molecular weight of 679.76 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
PubChem CID168884563
Molecular FormulaC32H42FN3O10S
Molecular Weight679.76 g/mol
Exact Mass679.26
IUPAC Namemethyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C32H42FN3O10S/c1-8-14-43-30(38)34-47(40,41)36(19-27(37)42-7)29-26(44-20-22-12-10-9-11-13-22)16-25-24(28(29)33)15-23(45-25)18-35(17-21(2)3)31(39)46-32(4,5)6/h8-13,16,21,23H,1,14-15,17-20H2,2-7H3,(H,34,38)
InChIKeyYWUXFPCKWIXKTQ-UHFFFAOYSA-N
XLogP4.74
TPSA150.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.76
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The IUPAC name of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (CID 168884563) is methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.
What is the SMILES notation for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The canonical SMILES for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC)c1c(OCc2ccccc2)cc2c(c1F)CC(CN(CC(C)C)C(=O)OC(C)(C)C)O2.
What is the InChIKey of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The InChIKey is YWUXFPCKWIXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O10S/c1-8-14-43-30(38)34-47(40,41)36(19-27(37)42-7)29-26(44-20-22-12-10-9-11-13-22)16-25-24(28(29)33)15-23(45-25)18-35(17-21(2)3)31(39)46-32(4,5)6/h8-13,16,21,23H,1,14-15,17-20H2,2-7H3,(H,34,38).
What are the key properties of methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate has a molecular weight of 679.76 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-6-phenylmethoxy-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is sourced from PubChem (CID 168884563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).