N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

C106H115N6O26S3+ — CID 158039320

IUPACN-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
SMILESCCC(c1ccccc1)C(C(=O)NCCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC)C(CC(c1ccccc1)C1C(=O)N(CCCNS(=O)(=O)c2cc(C(=O)c3ccc(C)cc3)c(O)cc2OC)C(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCN.[CH2+]C1C(=O)OC(=O)C1C(CC)c1ccccc1
InChIInChI=1S/C74H78N4O18S2.C18H22N2O5S.C14H15O3/c1-7-51(46-19-11-8-12-20-46)65(69(83)75-33-17-34-76-97(90,91)62-39-54(58(79)41-60(62)94-5)67(81)49-29-25-43(2)26-30-49)57(72(86)87)38-53(48-23-15-10-16-24-48)66-56(37-52(47-21-13-9-14-22-47)64-45(4)73(88)96-74(64)89)70(84)78(71(66)85)36-18-35-77-98(92,93)63-40-55(59(80)42-61(63)95-6)68(82)50-31-27-44(3)28-32-50;1-12-4-6-13(7-5-12)18(22)14-10-17(16(25-2)11-15(14)21)26(23,24)20-9-3-8-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h8-16,19-32,39-42,45,51-53,56-57,64-66,76-77,79-80H,7,17-18,33-38H2,1-6H3,(H,75,83)(H,86,87);4-7,10-11,20-21H,3,8-9,19H2,1-2H3;4-9,11-12H,2-3H2,1H3/q;;+1
InChIKeyFIDROKLIJJVKJL-UHFFFAOYSA-N
MW1985.30 g/mol
LogP13.04
Rot. Bonds43

About N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (PubChem CID 158039320) has the molecular formula C106H115N6O26S3+ and a molecular weight of 1985.30 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
PubChem CID158039320
Molecular FormulaC106H115N6O26S3+
Molecular Weight1985.30 g/mol
Exact Mass1983.70
IUPAC NameN-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
SMILESCCC(c1ccccc1)C(C(=O)NCCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC)C(CC(c1ccccc1)C1C(=O)N(CCCNS(=O)(=O)c2cc(C(=O)c3ccc(C)cc3)c(O)cc2OC)C(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCN.[CH2+]C1C(=O)OC(=O)C1C(CC)c1ccccc1
InChIInChI=1S/C74H78N4O18S2.C18H22N2O5S.C14H15O3/c1-7-51(46-19-11-8-12-20-46)65(69(83)75-33-17-34-76-97(90,91)62-39-54(58(79)41-60(62)94-5)67(81)49-29-25-43(2)26-30-49)57(72(86)87)38-53(48-23-15-10-16-24-48)66-56(37-52(47-21-13-9-14-22-47)64-45(4)73(88)96-74(64)89)70(84)78(71(66)85)36-18-35-77-98(92,93)63-40-55(59(80)42-61(63)95-6)68(82)50-31-27-44(3)28-32-50;1-12-4-6-13(7-5-12)18(22)14-10-17(16(25-2)11-15(14)21)26(23,24)20-9-3-8-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h8-16,19-32,39-42,45,51-53,56-57,64-66,76-77,79-80H,7,17-18,33-38H2,1-6H3,(H,75,83)(H,86,87);4-7,10-11,20-21H,3,8-9,19H2,1-2H3;4-9,11-12H,2-3H2,1H3/q;;+1
InChIKeyFIDROKLIJJVKJL-UHFFFAOYSA-N
XLogP13.04
TPSA494.64 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.30
LogP ≤ 513.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione with MolForge

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Related Compounds

sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 160559318
3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
CID 158674108
2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid
CID 123950060
5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione
CID 162225809
tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)
CID 157195854
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate
CID 86273531

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The IUPAC name of N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (CID 158039320) is N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.
What is the SMILES notation for N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The canonical SMILES for N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is CCC(c1ccccc1)C(C(=O)NCCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC)C(CC(c1ccccc1)C1C(=O)N(CCCNS(=O)(=O)c2cc(C(=O)c3ccc(C)cc3)c(O)cc2OC)C(=O)C1CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O.COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCN.[CH2+]C1C(=O)OC(=O)C1C(CC)c1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
The InChIKey is FIDROKLIJJVKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78N4O18S2.C18H22N2O5S.C14H15O3/c1-7-51(46-19-11-8-12-20-46)65(69(83)75-33-17-34-76-97(90,91)62-39-54(58(79)41-60(62)94-5)67(81)49-29-25-43(2)26-30-49)57(72(86)87)38-53(48-23-15-10-16-24-48)66-56(37-52(47-21-13-9-14-22-47)64-45(4)73(88)96-74(64)89)70(84)78(71(66)85)36-18-35-77-98(92,93)63-40-55(59(80)42-61(63)95-6)68(82)50-31-27-44(3)28-32-50;1-12-4-6-13(7-5-12)18(22)14-10-17(16(25-2)11-15(14)21)26(23,24)20-9-3-8-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16/h8-16,19-32,39-42,45,51-53,56-57,64-66,76-77,79-80H,7,17-18,33-38H2,1-6H3,(H,75,83)(H,86,87);4-7,10-11,20-21H,3,8-9,19H2,1-2H3;4-9,11-12H,2-3H2,1H3/q;;+1.
What are the key properties of N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?
N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione has a molecular weight of 1985.30 g/mol, XLogP of 13.04, 43 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;3-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2-[2-[1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is sourced from PubChem (CID 158039320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).