4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine

C44H47N10O10S2- — CID 137047885

IUPAC4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1cc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)ccc1-c1ccc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)cc1N(C(C)CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C44H48N10O10S2/c1-27(17-19-29-13-9-7-10-14-29)49-66(63,64)36-26-32(46-48-38-41(57)52(5)44(60)53(6)42(38)58)22-24-34(36)33-23-21-31(45-47-37-39(55)50(3)43(59)51(4)40(37)56)25-35(33)54(65(61)62)28(2)18-20-30-15-11-8-12-16-30/h7-16,21-28,49,55,57H,17-20H2,1-6H3,(H,61,62)/p-1/b47-45+,48-46+
InChIKeyGIXLXDKNLOQKCY-MLGMXDONSA-M
MW940.05 g/mol
LogP5.31
Rot. Bonds17

About 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine

4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine (PubChem CID 137047885) has the molecular formula C44H47N10O10S2- and a molecular weight of 940.05 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine
PubChem CID137047885
Molecular FormulaC44H47N10O10S2-
Molecular Weight940.05 g/mol
Exact Mass939.29
IUPAC Name4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1cc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)ccc1-c1ccc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)cc1N(C(C)CCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C44H48N10O10S2/c1-27(17-19-29-13-9-7-10-14-29)49-66(63,64)36-26-32(46-48-38-41(57)52(5)44(60)53(6)42(38)58)22-24-34(36)33-23-21-31(45-47-37-39(55)50(3)43(59)51(4)40(37)56)25-35(33)54(65(61)62)28(2)18-20-30-15-11-8-12-16-30/h7-16,21-28,49,55,57H,17-20H2,1-6H3,(H,61,62)/p-1/b47-45+,48-46+
InChIKeyGIXLXDKNLOQKCY-MLGMXDONSA-M
XLogP5.31
TPSA267.44 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.05
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?
The IUPAC name of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine (CID 137047885) is 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine.
What is the SMILES notation for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?
The canonical SMILES for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine is CC(CCc1ccccc1)NS(=O)(=O)c1cc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)ccc1-c1ccc(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)cc1N(C(C)CCc1ccccc1)S(=O)[O-].
What is the InChIKey of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?
The InChIKey is GIXLXDKNLOQKCY-MLGMXDONSA-M. The full InChI is InChI=1S/C44H48N10O10S2/c1-27(17-19-29-13-9-7-10-14-29)49-66(63,64)36-26-32(46-48-38-41(57)52(5)44(60)53(6)42(38)58)22-24-34(36)33-23-21-31(45-47-37-39(55)50(3)43(59)51(4)40(37)56)25-35(33)54(65(61)62)28(2)18-20-30-15-11-8-12-16-30/h7-16,21-28,49,55,57H,17-20H2,1-6H3,(H,61,62)/p-1/b47-45+,48-46+.
What are the key properties of 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine?
4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine has a molecular weight of 940.05 g/mol, XLogP of 5.31, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-(4-phenylbutan-2-ylsulfamoyl)phenyl]-3-[4-phenylbutan-2-yl(sulfinato)amino]phenyl]diazenyl]-1,3-dimethyl-2,6-dioxopyrimidine is sourced from PubChem (CID 137047885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).