2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C40H44F4N4O8S — CID 23135982

IUPAC2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C36H38F4N4O2S.C4H6O6/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25;5-1(3(7)8)2(6)4(9)10/h8-19,41H,4-7,20-23H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBJMUZHSATNREOK-UHFFFAOYSA-N
MW816.87 g/mol
LogP5.14
Rot. Bonds15

About 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 23135982) has the molecular formula C40H44F4N4O8S and a molecular weight of 816.87 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID23135982
Molecular FormulaC40H44F4N4O8S
Molecular Weight816.87 g/mol
Exact Mass816.28
IUPAC Name2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C36H38F4N4O2S.C4H6O6/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25;5-1(3(7)8)2(6)4(9)10/h8-19,41H,4-7,20-23H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBJMUZHSATNREOK-UHFFFAOYSA-N
XLogP5.14
TPSA182.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.87
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 23135982) is 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCNC(C)(C)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is BJMUZHSATNREOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N4O2S.C4H6O6/c1-4-41-35(2,3)23-43(20-24-8-12-26(13-9-24)27-14-16-28(17-15-27)36(38,39)40)32(45)21-44-31-7-5-6-30(31)33(46)42-34(44)47-22-25-10-18-29(37)19-11-25;5-1(3(7)8)2(6)4(9)10/h8-19,41H,4-7,20-23H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 816.87 g/mol, XLogP of 5.14, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-[2-(ethylamino)-2-methylpropyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 23135982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).