prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

C22H30N2O7S2 — CID 59048594

IUPACprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyHWUJATABOZXDOL-GJZGRUSLSA-N
MW498.62 g/mol
LogP4.09
Rot. Bonds8

About prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 59048594) has the molecular formula C22H30N2O7S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID59048594
Molecular FormulaC22H30N2O7S2
Molecular Weight498.62 g/mol
Exact Mass498.15
IUPAC Nameprop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1
InChIInChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25)/t14-,15-/m0/s1
InChIKeyHWUJATABOZXDOL-GJZGRUSLSA-N
XLogP4.09
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986139
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl 2-[[3-benzyl-4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986128
prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986065
5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 161464914
prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048550
prop-2-enyl (2R,4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)butyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57051773
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 10912041
prop-2-enyl (2S,4S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10649820
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate (CID 59048594) is prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)OCC)s1.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is HWUJATABOZXDOL-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H30N2O7S2/c1-6-10-30-20(27)24-13-15(32-21(28)31-22(3,4)5)11-14(24)12-23-18(25)16-8-9-17(33-16)19(26)29-7-2/h6,8-9,14-15H,1,7,10-13H2,2-5H3,(H,23,25)/t14-,15-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59048594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).