[(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

C36H48Br2N6O7S — CID 11848923

IUPAC[(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
SMILESCN(C)S(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C36H48Br2N6O7S/c1-40(2)52(49,50)43-18-9-26(10-19-43)25-7-14-41(15-8-25)34(46)32(23-24-21-29(37)33(45)30(38)22-24)51-36(48)42-16-12-28(13-17-42)44-20-11-27-5-3-4-6-31(27)39-35(44)47/h3-6,21-22,25-26,28,32,45H,7-20,23H2,1-2H3,(H,39,47)/t32-/m1/s1
InChIKeyHKOVMNDUTZQMDZ-JGCGQSQUSA-N
MW868.69 g/mol
LogP5.28
Rot. Bonds8

About [(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

[(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 (PubChem CID 11848923) has the molecular formula C36H48Br2N6O7S and a molecular weight of 868.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11848923
Molecular FormulaC36H48Br2N6O7S
Molecular Weight868.69 g/mol
Exact Mass866.17
IUPAC Name[(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
SMILESCN(C)S(=O)(=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C36H48Br2N6O7S/c1-40(2)52(49,50)43-18-9-26(10-19-43)25-7-14-41(15-8-25)34(46)32(23-24-21-29(37)33(45)30(38)22-24)51-36(48)42-16-12-28(13-17-42)44-20-11-27-5-3-4-6-31(27)39-35(44)47/h3-6,21-22,25-26,28,32,45H,7-20,23H2,1-2H3,(H,39,47)/t32-/m1/s1
InChIKeyHKOVMNDUTZQMDZ-JGCGQSQUSA-N
XLogP5.28
TPSA143.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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
[(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
CID 89223861
CID 89223861
CID 89227793
CID 89227793
[(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
[(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
2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 143294729
[(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-(2-methoxycarbonylpyrrolidin-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 143294666
[(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
methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 11993421

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)S(=O)(=O)N1CCC(C2CCN(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]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is HKOVMNDUTZQMDZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H48Br2N6O7S/c1-40(2)52(49,50)43-18-9-26(10-19-43)25-7-14-41(15-8-25)34(46)32(23-24-21-29(37)33(45)30(38)22-24)51-36(48)42-16-12-28(13-17-42)44-20-11-27-5-3-4-6-31(27)39-35(44)47/h3-6,21-22,25-26,28,32,45H,7-20,23H2,1-2H3,(H,39,47)/t32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 868.69 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperidin-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 11848923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).