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

C21H24N4O4S — CID 57258433

IUPACprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1ccnc1C(N)=O
InChIInChI=1S/C21H24N4O4S/c1-2-12-29-21(28)25-14-17(30-20(27)15-6-4-3-5-7-15)13-16(25)8-10-24-11-9-23-19(24)18(22)26/h2-7,9,11,16-17H,1,8,10,12-14H2,(H2,22,26)/t16-,17+/m1/s1
InChIKeyMXMJYJAQFDZXLA-SJORKVTESA-N
MW428.51 g/mol
LogP2.71
Rot. Bonds8

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

prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 57258433) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID57258433
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameprop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1ccnc1C(N)=O
InChIInChI=1S/C21H24N4O4S/c1-2-12-29-21(28)25-14-17(30-20(27)15-6-4-3-5-7-15)13-16(25)8-10-24-11-9-23-19(24)18(22)26/h2-7,9,11,16-17H,1,8,10,12-14H2,(H2,22,26)/t16-,17+/m1/s1
InChIKeyMXMJYJAQFDZXLA-SJORKVTESA-N
XLogP2.71
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate (CID 57258433) is prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)c2ccccc2)C[C@H]1CCn1ccnc1C(N)=O.
What is the InChIKey of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is MXMJYJAQFDZXLA-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-2-12-29-21(28)25-14-17(30-20(27)15-6-4-3-5-7-15)13-16(25)8-10-24-11-9-23-19(24)18(22)26/h2-7,9,11,16-17H,1,8,10,12-14H2,(H2,22,26)/t16-,17+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.71, 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-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57258433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).