prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C24H28N2O7S — CID 57186787

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)cc(OCC=C)c1
InChIInChI=1S/C24H28N2O7S/c1-5-8-31-19-12-17(23(29)32-9-6-2)11-18(13-19)25-22(28)21-14-20(34-16(4)27)15-26(21)24(30)33-10-7-3/h5-7,11-13,20-21H,1-3,8-10,14-15H2,4H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyLIFAUQUYSRPXGM-SFTDATJTSA-N
MW488.56 g/mol
LogP3.58
Rot. Bonds11

About prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 57186787) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID57186787
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)cc(OCC=C)c1
InChIInChI=1S/C24H28N2O7S/c1-5-8-31-19-12-17(23(29)32-9-6-2)11-18(13-19)25-22(28)21-14-20(34-16(4)27)15-26(21)24(30)33-10-7-3/h5-7,11-13,20-21H,1-3,8-10,14-15H2,4H3,(H,25,28)/t20-,21-/m0/s1
InChIKeyLIFAUQUYSRPXGM-SFTDATJTSA-N
XLogP3.58
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.58
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

1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 22986145
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 56974068
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
2-O-methyl 1-O-prop-2-enyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 19906189
2-[(3S,5S)-5-[(3-methoxycarbonyl-5-prop-2-enoxycarbonylphenyl)carbamoyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]ethanethioic S-acid
CID 54032711
5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 22986075
prop-2-enyl (4S)-4-acetylsulfanyl-2-imidazo[5,1-b][1,3]thiazol-5-ylpyrrolidine-1-carboxylate
CID 86756325
prop-2-enyl (2S,4S)-2-[2-(3-acetamidoprop-1-en-2-yloxycarbonylamino)ethyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 86749745
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709267
1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 87803752
benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate
CID 159099423

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 57186787) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)cc(OCC=C)c1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LIFAUQUYSRPXGM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-5-8-31-19-12-17(23(29)32-9-6-2)11-18(13-19)25-22(28)21-14-20(34-16(4)27)15-26(21)24(30)33-10-7-3/h5-7,11-13,20-21H,1-3,8-10,14-15H2,4H3,(H,25,28)/t20-,21-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57186787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).