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

C24H28N2O7S — CID 56974068

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c(OCC=C)c1
InChIInChI=1S/C24H28N2O7S/c1-5-10-31-21-13-17(23(29)32-11-6-2)8-9-19(21)25-22(28)20-14-18(34-16(4)27)15-26(20)24(30)33-12-7-3/h5-9,13,18,20H,1-3,10-12,14-15H2,4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyBVWNLRKPCCFKSI-ICSRJNTNSA-N
MW488.56 g/mol
LogP3.58
Rot. Bonds11

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

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 56974068) 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-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID56974068
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c(OCC=C)c1
InChIInChI=1S/C24H28N2O7S/c1-5-10-31-21-13-17(23(29)32-11-6-2)8-9-19(21)25-22(28)20-14-18(34-16(4)27)15-26(20)24(30)33-12-7-3/h5-9,13,18,20H,1-3,10-12,14-15H2,4H3,(H,25,28)/t18-,20-/m0/s1
InChIKeyBVWNLRKPCCFKSI-ICSRJNTNSA-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

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(3-prop-2-enoxy-5-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57186787
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
1-O-methyl 3-O-prop-2-enyl 5-[(1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 22986145
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
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
CID 82350189
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-ethynyl-2-[(4-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 129054971
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
prop-2-enyl (2S,4S)-2-(2-bromoacetyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 56600463

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 56974068) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c(OCC=C)c1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BVWNLRKPCCFKSI-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-5-10-31-21-13-17(23(29)32-11-6-2)8-9-19(21)25-22(28)20-14-18(34-16(4)27)15-26(20)24(30)33-12-7-3/h5-9,13,18,20H,1-3,10-12,14-15H2,4H3,(H,25,28)/t18-,20-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[(2-prop-2-enoxy-4-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-[(2-prop-2-enoxy-4-prop-2-enoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56974068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).