1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid

C46H38F6N2O10S — CID 90715927

IUPAC1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCC(C(=O)O)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1
InChIInChI=1S/C46H38F6N2O10S/c47-45(48,49)41-35(9-3-25(5-11-37(55)53-17-13-31(23-53)43(57)58)39(41)29-1-7-33-27(21-29)15-19-61-63-33)65-36-10-4-26(6-12-38(56)54-18-14-32(24-54)44(59)60)40(42(36)46(50,51)52)30-2-8-34-28(22-30)16-20-62-64-34/h1-12,21-22,31-32H,13-20,23-24H2,(H,57,58)(H,59,60)
InChIKeyBJBOPTLYFUMMNY-UHFFFAOYSA-N
MW924.87 g/mol
LogP8.84
Rot. Bonds10

About 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 90715927) has the molecular formula C46H38F6N2O10S and a molecular weight of 924.87 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID90715927
Molecular FormulaC46H38F6N2O10S
Molecular Weight924.87 g/mol
Exact Mass924.22
IUPAC Name1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCC(C(=O)O)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1
InChIInChI=1S/C46H38F6N2O10S/c47-45(48,49)41-35(9-3-25(5-11-37(55)53-17-13-31(23-53)43(57)58)39(41)29-1-7-33-27(21-29)15-19-61-63-33)65-36-10-4-26(6-12-38(56)54-18-14-32(24-54)44(59)60)40(42(36)46(50,51)52)30-2-8-34-28(22-30)16-20-62-64-34/h1-12,21-22,31-32H,13-20,23-24H2,(H,57,58)(H,59,60)
InChIKeyBJBOPTLYFUMMNY-UHFFFAOYSA-N
XLogP8.84
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 ≤ 58.84
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'}

Analyze 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 90715927) is 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCC(C(=O)O)C4)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C1.
What is the InChIKey of 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BJBOPTLYFUMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F6N2O10S/c47-45(48,49)41-35(9-3-25(5-11-37(55)53-17-13-31(23-53)43(57)58)39(41)29-1-7-33-27(21-29)15-19-61-63-33)65-36-10-4-26(6-12-38(56)54-18-14-32(24-54)44(59)60)40(42(36)46(50,51)52)30-2-8-34-28(22-30)16-20-62-64-34/h1-12,21-22,31-32H,13-20,23-24H2,(H,57,58)(H,59,60).
What are the key properties of 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 924.87 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3-(3-carboxypyrrolidin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90715927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).