1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid

C46H38F6N2O10S — CID 90888938

IUPAC1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(=CC(F)(F)F)c2ccc(Sc3ccc(C(=CC(F)(F)F)C(=O)N4CCC(C(=O)O)C4)cc3-c3ccc4c(c3)CCOO4)c(-c3ccc4c(c3)CCOO4)c2)C1
InChIInChI=1S/C46H38F6N2O10S/c47-45(48,49)21-35(41(55)53-13-9-31(23-53)43(57)58)27-3-7-39(33(19-27)25-1-5-37-29(17-25)11-15-61-63-37)65-40-8-4-28(20-34(40)26-2-6-38-30(18-26)12-16-62-64-38)36(22-46(50,51)52)42(56)54-14-10-32(24-54)44(59)60/h1-8,17-22,31-32H,9-16,23-24H2,(H,57,58)(H,59,60)
InChIKeyZCITYVVHRSTQDF-UHFFFAOYSA-N
MW924.87 g/mol
LogP8.66
Rot. Bonds10

About 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid

1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 90888938) has the molecular formula C46H38F6N2O10S and a molecular weight of 924.87 g/mol. Its IUPAC name is 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID90888938
Molecular FormulaC46H38F6N2O10S
Molecular Weight924.87 g/mol
Exact Mass924.22
IUPAC Name1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C(=CC(F)(F)F)c2ccc(Sc3ccc(C(=CC(F)(F)F)C(=O)N4CCC(C(=O)O)C4)cc3-c3ccc4c(c3)CCOO4)c(-c3ccc4c(c3)CCOO4)c2)C1
InChIInChI=1S/C46H38F6N2O10S/c47-45(48,49)21-35(41(55)53-13-9-31(23-53)43(57)58)27-3-7-39(33(19-27)25-1-5-37-29(17-25)11-15-61-63-37)65-40-8-4-28(20-34(40)26-2-6-38-30(18-26)12-16-62-64-38)36(22-46(50,51)52)42(56)54-14-10-32(24-54)44(59)60/h1-8,17-22,31-32H,9-16,23-24H2,(H,57,58)(H,59,60)
InChIKeyZCITYVVHRSTQDF-UHFFFAOYSA-N
XLogP8.66
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.87
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid (CID 90888938) is 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C(=CC(F)(F)F)c2ccc(Sc3ccc(C(=CC(F)(F)F)C(=O)N4CCC(C(=O)O)C4)cc3-c3ccc4c(c3)CCOO4)c(-c3ccc4c(c3)CCOO4)c2)C1.
What is the InChIKey of 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZCITYVVHRSTQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F6N2O10S/c47-45(48,49)21-35(41(55)53-13-9-31(23-53)43(57)58)27-3-7-39(33(19-27)25-1-5-37-29(17-25)11-15-61-63-37)65-40-8-4-28(20-34(40)26-2-6-38-30(18-26)12-16-62-64-38)36(22-46(50,51)52)42(56)54-14-10-32(24-54)44(59)60/h1-8,17-22,31-32H,9-16,23-24H2,(H,57,58)(H,59,60).
What are the key properties of 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 924.87 g/mol, XLogP of 8.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[1-(3-carboxypyrrolidin-1-yl)-4,4,4-trifluoro-1-oxobut-2-en-2-yl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-4,4,4-trifluorobut-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90888938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).