prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

C29H30N2O2S2 — CID 86750461

IUPACprop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1CC(N)=S
InChIInChI=1S/C29H30N2O2S2/c1-2-18-33-28(32)31-21-26(19-25(31)20-27(30)34)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,34)/t25-,26+/m1/s1
InChIKeyKYSZMFAGWXWHLZ-FTJBHMTQSA-N
MW502.71 g/mol
LogP6.15
Rot. Bonds9

About prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 86750461) has the molecular formula C29H30N2O2S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID86750461
Molecular FormulaC29H30N2O2S2
Molecular Weight502.71 g/mol
Exact Mass502.17
IUPAC Nameprop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1CC(N)=S
InChIInChI=1S/C29H30N2O2S2/c1-2-18-33-28(32)31-21-26(19-25(31)20-27(30)34)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,34)/t25-,26+/m1/s1
InChIKeyKYSZMFAGWXWHLZ-FTJBHMTQSA-N
XLogP6.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
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-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(piperazine-1-carbonylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 135432128
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-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 142665849
prop-2-enyl (2S,4S)-2-[(Z)-(2-oxopyrrolidin-3-ylidene)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67750260
prop-2-enyl (2S,4S)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67879550
prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11585201
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57051773
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 86750461) is prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1CC(N)=S.
What is the InChIKey of prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is KYSZMFAGWXWHLZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H30N2O2S2/c1-2-18-33-28(32)31-21-26(19-25(31)20-27(30)34)35-29(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,25-26H,1,18-21H2,(H2,30,34)/t25-,26+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 502.71 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86750461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).