prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C32H36N4O4S — CID 142665849

IUPACprop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1C/C=N\ONC(=O)N(C)C
InChIInChI=1S/C32H36N4O4S/c1-4-22-39-31(38)36-24-29(23-28(36)20-21-33-40-34-30(37)35(2)3)41-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-19,21,28-29H,1,20,22-24H2,2-3H3,(H,34,37)/b33-21-/t28-,29-/m0/s1
InChIKeyHCNFJGBHYINCEU-VBKNDQNWSA-N
MW572.73 g/mol
LogP6.06
Rot. Bonds11

About prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 142665849) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID142665849
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Nameprop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1C/C=N\ONC(=O)N(C)C
InChIInChI=1S/C32H36N4O4S/c1-4-22-39-31(38)36-24-29(23-28(36)20-21-33-40-34-30(37)35(2)3)41-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-19,21,28-29H,1,20,22-24H2,2-3H3,(H,34,37)/b33-21-/t28-,29-/m0/s1
InChIKeyHCNFJGBHYINCEU-VBKNDQNWSA-N
XLogP6.06
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 142665849) is prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1C/C=N\ONC(=O)N(C)C.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is HCNFJGBHYINCEU-VBKNDQNWSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-4-22-39-31(38)36-24-29(23-28(36)20-21-33-40-34-30(37)35(2)3)41-32(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-19,21,28-29H,1,20,22-24H2,2-3H3,(H,34,37)/b33-21-/t28-,29-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[(2Z)-2-(dimethylcarbamoylamino)oxyiminoethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142665849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).