(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane

C72H92F2N4O23S6 — CID 159384306

IUPAC(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane
SMILESC.C.CN(C)S(N)(=O)=O.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)NS(=O)(=O)N(C)C)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F
InChIInChI=1S/C35H39FO10S2.C33H37FN2O11S3.C2H8N2O2S.2CH4/c1-18(33(39)40)11-22(37)30-15-21-28(48-30)17-26(43-7)32(31(21)36)45-10-8-9-44-25-13-20-14-29(47-27(20)16-24(25)42-6)23(38)12-19(2)34(41)46-35(3,4)5;1-17(32(39)35-50(42,43)36(3)4)10-21(37)29-14-20-27(49-29)16-25(45-6)31(30(20)34)47-9-7-8-46-24-12-19-13-28(22(38)11-18(2)33(40)41)48-26(19)15-23(24)44-5;1-4(2)7(3,5)6;;/h13-19H,8-12H2,1-7H3,(H,39,40);12-18H,7-11H2,1-6H3,(H,35,39)(H,40,41);1-2H3,(H2,3,5,6);2*1H4/t18-,19-;17-,18-;;;/m00.../s1
InChIKeyLLHODMXAQCHVCR-GIQACADWSA-N
MW1611.93 g/mol
LogP13.53
Rot. Bonds35

About (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane

(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane (PubChem CID 159384306) has the molecular formula C72H92F2N4O23S6 and a molecular weight of 1611.93 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane
PubChem CID159384306
Molecular FormulaC72H92F2N4O23S6
Molecular Weight1611.93 g/mol
Exact Mass1610.44
IUPAC Name(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane
SMILESC.C.CN(C)S(N)(=O)=O.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)NS(=O)(=O)N(C)C)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F
InChIInChI=1S/C35H39FO10S2.C33H37FN2O11S3.C2H8N2O2S.2CH4/c1-18(33(39)40)11-22(37)30-15-21-28(48-30)17-26(43-7)32(31(21)36)45-10-8-9-44-25-13-20-14-29(47-27(20)16-24(25)42-6)23(38)12-19(2)34(41)46-35(3,4)5;1-17(32(39)35-50(42,43)36(3)4)10-21(37)29-14-20-27(49-29)16-25(45-6)31(30(20)34)47-9-7-8-46-24-12-19-13-28(22(38)11-18(2)33(40)41)48-26(19)15-23(24)44-5;1-4(2)7(3,5)6;;/h13-19H,8-12H2,1-7H3,(H,39,40);12-18H,7-11H2,1-6H3,(H,35,39)(H,40,41);1-2H3,(H2,3,5,6);2*1H4/t18-,19-;17-,18-;;;/m00.../s1
InChIKeyLLHODMXAQCHVCR-GIQACADWSA-N
XLogP13.53
TPSA372.90 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.93
LogP ≤ 513.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531521
(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531786
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547029
trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531960
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532216
(2S)-4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139546928
(2S)-4-[5-[3-[[4-bromo-2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532183
(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157234297
(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157166659
sodium (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoate
CID 170562242
(2S)-4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547137
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane?
The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane (CID 159384306) is (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane.
What is the SMILES notation for (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane?
The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane is C.C.CN(C)S(N)(=O)=O.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)NS(=O)(=O)N(C)C)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)OC(C)(C)C)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.
What is the InChIKey of (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane?
The InChIKey is LLHODMXAQCHVCR-GIQACADWSA-N. The full InChI is InChI=1S/C35H39FO10S2.C33H37FN2O11S3.C2H8N2O2S.2CH4/c1-18(33(39)40)11-22(37)30-15-21-28(48-30)17-26(43-7)32(31(21)36)45-10-8-9-44-25-13-20-14-29(47-27(20)16-24(25)42-6)23(38)12-19(2)34(41)46-35(3,4)5;1-17(32(39)35-50(42,43)36(3)4)10-21(37)29-14-20-27(49-29)16-25(45-6)31(30(20)34)47-9-7-8-46-24-12-19-13-28(22(38)11-18(2)33(40)41)48-26(19)15-23(24)44-5;1-4(2)7(3,5)6;;/h13-19H,8-12H2,1-7H3,(H,39,40);12-18H,7-11H2,1-6H3,(H,35,39)(H,40,41);1-2H3,(H2,3,5,6);2*1H4/t18-,19-;17-,18-;;;/m00.../s1.
What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane?
(2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane has a molecular weight of 1611.93 g/mol, XLogP of 13.53, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[[2-[(3S)-4-(dimethylsulfamoylamino)-3-methyl-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;methane;[methyl(sulfamoyl)amino]methane is sourced from PubChem (CID 159384306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).