prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate

C22H26N4O4S — CID 57246556

IUPACprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1cc(C(N)=O)nc1C
InChIInChI=1S/C22H26N4O4S/c1-3-11-30-22(29)26-13-18(31-21(28)16-7-5-4-6-8-16)12-17(26)9-10-25-14-19(20(23)27)24-15(25)2/h3-8,14,17-18H,1,9-13H2,2H3,(H2,23,27)/t17-,18+/m1/s1
InChIKeyAQKHZSMOIBRMAY-MSOLQXFVSA-N
MW442.54 g/mol
LogP3.02
Rot. Bonds8

About prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 57246556) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID57246556
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1cc(C(N)=O)nc1C
InChIInChI=1S/C22H26N4O4S/c1-3-11-30-22(29)26-13-18(31-21(28)16-7-5-4-6-8-16)12-17(26)9-10-25-14-19(20(23)27)24-15(25)2/h3-8,14,17-18H,1,9-13H2,2H3,(H2,23,27)/t17-,18+/m1/s1
InChIKeyAQKHZSMOIBRMAY-MSOLQXFVSA-N
XLogP3.02
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57258433
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-(imidazo[5,1-b][1,3]thiazol-7-ylmethyl)pyrrolidine-1-carboxylate
CID 86756324
prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-[(S)-hydroxy(pyridin-4-yl)methyl]pyrrolidine-1-carboxylate
CID 10992999
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 86750461
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54497513
prop-2-enyl (2R,4S)-2-[3-hydroxy-2-(prop-2-enoxycarbonylamino)propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57237021
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 142665849
prop-2-enyl 2-[(2-carbamoyl-4-pyridinyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67752206
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate (CID 57246556) is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1cc(C(N)=O)nc1C.
What is the InChIKey of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is AQKHZSMOIBRMAY-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-11-30-22(29)26-13-18(31-21(28)16-7-5-4-6-8-16)12-17(26)9-10-25-14-19(20(23)27)24-15(25)2/h3-8,14,17-18H,1,9-13H2,2H3,(H2,23,27)/t17-,18+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57246556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).