1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate

C21H24N2O7S — CID 22986145

IUPAC1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)C2CC(SC(C)=O)CN2C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O7S/c1-5-6-30-21(28)15-7-14(20(27)29-4)8-16(9-15)22-19(26)18-10-17(31-13(3)25)11-23(18)12(2)24/h5,7-9,17-18H,1,6,10-11H2,2-4H3,(H,22,26)
InChIKeyQCESSKIFOOFHLE-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.02
Rot. Bonds7

About 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate

1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 22986145) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID22986145
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)C2CC(SC(C)=O)CN2C(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O7S/c1-5-6-30-21(28)15-7-14(20(27)29-4)8-16(9-15)22-19(26)18-10-17(31-13(3)25)11-23(18)12(2)24/h5,7-9,17-18H,1,6,10-11H2,2-4H3,(H,22,26)
InChIKeyQCESSKIFOOFHLE-UHFFFAOYSA-N
XLogP2.02
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 22986075
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid
CID 54032711
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 173291463
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[(3-aminocyclopentanecarbonyl)amino]benzene-1,3-dicarboxylate
CID 119673682
dimethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 55604851
dimethyl 5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 8904739
prop-2-enyl 3-methyl-5-(1,2,2-tricyanoethenylamino)benzoate
CID 168610430

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate (CID 22986145) is 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate is C=CCOC(=O)c1cc(NC(=O)C2CC(SC(C)=O)CN2C(C)=O)cc(C(=O)OC)c1.
What is the InChIKey of 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is QCESSKIFOOFHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-5-6-30-21(28)15-7-14(20(27)29-4)8-16(9-15)22-19(26)18-10-17(31-13(3)25)11-23(18)12(2)24/h5,7-9,17-18H,1,6,10-11H2,2-4H3,(H,22,26).
What are the key properties of 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate?
1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).