[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H47Br2N7O7S — CID 11848295

IUPAC[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H47Br2N7O7S/c1-39(2)52(49,50)43-14-10-26(11-15-43)40-17-19-41(20-18-40)33(46)31(23-24-21-28(36)32(45)29(37)22-24)51-35(48)42-12-8-27(9-13-42)44-16-7-25-5-3-4-6-30(25)38-34(44)47/h3-6,21-22,26-27,31,45H,7-20,23H2,1-2H3,(H,38,47)/t31-/m1/s1
InChIKeyDLXLFIHFLMZWSG-WJOKGBTCSA-N
MW869.68 g/mol
LogP3.93
Rot. Bonds8

About [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11848295) has the molecular formula C35H47Br2N7O7S and a molecular weight of 869.68 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11848295
Molecular FormulaC35H47Br2N7O7S
Molecular Weight869.68 g/mol
Exact Mass867.16
IUPAC Name[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)N1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H47Br2N7O7S/c1-39(2)52(49,50)43-14-10-26(11-15-43)40-17-19-41(20-18-40)33(46)31(23-24-21-28(36)32(45)29(37)22-24)51-35(48)42-12-8-27(9-13-42)44-16-7-25-5-3-4-6-30(25)38-34(44)47/h3-6,21-22,26-27,31,45H,7-20,23H2,1-2H3,(H,38,47)/t31-/m1/s1
InChIKeyDLXLFIHFLMZWSG-WJOKGBTCSA-N
XLogP3.93
TPSA146.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500869.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848923
[3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67312066
CID 89223861
CID 89223861
[(2R)-1-(4-cycloheptylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11992538
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848868
3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid
CID 11848297
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048827
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11849036
[3-(3,5-dibromo-4-methylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301581
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11992935
[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302360

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11848295) is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN(C)S(=O)(=O)N1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is DLXLFIHFLMZWSG-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H47Br2N7O7S/c1-39(2)52(49,50)43-14-10-26(11-15-43)40-17-19-41(20-18-40)33(46)31(23-24-21-28(36)32(45)29(37)22-24)51-35(48)42-12-8-27(9-13-42)44-16-7-25-5-3-4-6-30(25)38-34(44)47/h3-6,21-22,26-27,31,45H,7-20,23H2,1-2H3,(H,38,47)/t31-/m1/s1.
What are the key properties of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 869.68 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11848295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).