methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C30H24Cl2N2O6S — CID 54236278

IUPACmethyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H24Cl2N2O6S/c1-40-30(37)25(33-29(36)27-23(31)11-7-12-24(27)32)18-19-14-16-20(17-15-19)22-10-5-6-13-26(22)41(38,39)34-28(35)21-8-3-2-4-9-21/h2-17,25H,18H2,1H3,(H,33,36)(H,34,35)/t25-/m0/s1
InChIKeyQMUOCWURGOTERJ-VWLOTQADSA-N
MW611.50 g/mol
LogP5.29
Rot. Bonds9

About methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 54236278) has the molecular formula C30H24Cl2N2O6S and a molecular weight of 611.50 g/mol. Its IUPAC name is methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID54236278
Molecular FormulaC30H24Cl2N2O6S
Molecular Weight611.50 g/mol
Exact Mass610.07
IUPAC Namemethyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H24Cl2N2O6S/c1-40-30(37)25(33-29(36)27-23(31)11-7-12-24(27)32)18-19-14-16-20(17-15-19)22-10-5-6-13-26(22)41(38,39)34-28(35)21-8-3-2-4-9-21/h2-17,25H,18H2,1H3,(H,33,36)(H,34,35)/t25-/m0/s1
InChIKeyQMUOCWURGOTERJ-VWLOTQADSA-N
XLogP5.29
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 54236278) is methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is QMUOCWURGOTERJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H24Cl2N2O6S/c1-40-30(37)25(33-29(36)27-23(31)11-7-12-24(27)32)18-19-14-16-20(17-15-19)22-10-5-6-13-26(22)41(38,39)34-28(35)21-8-3-2-4-9-21/h2-17,25H,18H2,1H3,(H,33,36)(H,34,35)/t25-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 611.50 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 54236278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).