prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C38H34N2O4S — CID 67879550

IUPACprop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H34N2O4S/c1-2-25-44-37(43)40-27-32(26-31(40)21-14-24-39-35(41)33-22-12-13-23-34(33)36(39)42)45-38(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h2-23,31-32H,1,24-27H2/t31-,32+/m1/s1
InChIKeyMOKLUDZKTVRICT-ZWXJPIIXSA-N
MW614.77 g/mol
LogP7.33
Rot. Bonds10

About prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 67879550) has the molecular formula C38H34N2O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID67879550
Molecular FormulaC38H34N2O4S
Molecular Weight614.77 g/mol
Exact Mass614.22
IUPAC Nameprop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C38H34N2O4S/c1-2-25-44-37(43)40-27-32(26-31(40)21-14-24-39-35(41)33-22-12-13-23-34(33)36(39)42)45-38(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h2-23,31-32H,1,24-27H2/t31-,32+/m1/s1
InChIKeyMOKLUDZKTVRICT-ZWXJPIIXSA-N
XLogP7.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 67879550) is prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C=CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is MOKLUDZKTVRICT-ZWXJPIIXSA-N. The full InChI is InChI=1S/C38H34N2O4S/c1-2-25-44-37(43)40-27-32(26-31(40)21-14-24-39-35(41)33-22-12-13-23-34(33)36(39)42)45-38(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h2-23,31-32H,1,24-27H2/t31-,32+/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 614.77 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67879550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).