tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

C34H38FN3O10S — CID 168884349

IUPACtert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNC(=O)OCc1ccccc1)O2
InChIInChI=1S/C34H38FN3O10S/c1-5-16-44-33(41)37-49(42,43)38(20-29(39)48-34(2,3)4)31-28(45-21-23-12-8-6-9-13-23)18-27-26(30(31)35)17-25(47-27)19-36-32(40)46-22-24-14-10-7-11-15-24/h5-15,18,25H,1,16-17,19-22H2,2-4H3,(H,36,40)(H,37,41)/t25-/m1/s1
InChIKeyZRTDRRZKLSCDEQ-RUZDIDTESA-N
MW699.75 g/mol
LogP4.94
Rot. Bonds14

About tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (PubChem CID 168884349) has the molecular formula C34H38FN3O10S and a molecular weight of 699.75 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
PubChem CID168884349
Molecular FormulaC34H38FN3O10S
Molecular Weight699.75 g/mol
Exact Mass699.23
IUPAC Nametert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
SMILESC=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNC(=O)OCc1ccccc1)O2
InChIInChI=1S/C34H38FN3O10S/c1-5-16-44-33(41)37-49(42,43)38(20-29(39)48-34(2,3)4)31-28(45-21-23-12-8-6-9-13-23)18-27-26(30(31)35)17-25(47-27)19-36-32(40)46-22-24-14-10-7-11-15-24/h5-15,18,25H,1,16-17,19-22H2,2-4H3,(H,36,40)(H,37,41)/t25-/m1/s1
InChIKeyZRTDRRZKLSCDEQ-RUZDIDTESA-N
XLogP4.94
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (CID 168884349) is tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNC(=O)OCc1ccccc1)O2.
What is the InChIKey of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
The InChIKey is ZRTDRRZKLSCDEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H38FN3O10S/c1-5-16-44-33(41)37-49(42,43)38(20-29(39)48-34(2,3)4)31-28(45-21-23-12-8-6-9-13-23)18-27-26(30(31)35)17-25(47-27)19-36-32(40)46-22-24-14-10-7-11-15-24/h5-15,18,25H,1,16-17,19-22H2,2-4H3,(H,36,40)(H,37,41)/t25-/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?
tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate has a molecular weight of 699.75 g/mol, XLogP of 4.94, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-4-fluoro-6-phenylmethoxy-2-(phenylmethoxycarbonylaminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is sourced from PubChem (CID 168884349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).