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

C26H30N2O7S — CID 173291463

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C=Cc1ccc(OCC=C)c(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c1
InChIInChI=1S/C26H30N2O7S/c1-5-12-33-23-10-8-19(9-11-24(30)34-13-6-2)15-21(23)27-25(31)22-16-20(36-18(4)29)17-28(22)26(32)35-14-7-3/h5-11,15,20,22H,1-3,12-14,16-17H2,4H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyLQZGQQXZQNJVRU-UNMCSNQZSA-N
MW514.60 g/mol
LogP3.98
Rot. Bonds12

About 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

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 (PubChem CID 173291463) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID173291463
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C=Cc1ccc(OCC=C)c(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c1
InChIInChI=1S/C26H30N2O7S/c1-5-12-33-23-10-8-19(9-11-24(30)34-13-6-2)15-21(23)27-25(31)22-16-20(36-18(4)29)17-28(22)26(32)35-14-7-3/h5-11,15,20,22H,1-3,12-14,16-17H2,4H3,(H,27,31)/t20-,22-/m0/s1
InChIKeyLQZGQQXZQNJVRU-UNMCSNQZSA-N
XLogP3.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680815
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
CID 10973744
prop-2-enyl (E)-3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoate
CID 91685630
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952331
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
tert-butyl 4-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 46532921
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 82153857
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
1-O-butyl 2-O-methyl 4-acetylsulfanylpyrrolidine-1,2-dicarboxylate
CID 87803752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C=Cc1ccc(OCC=C)c(NC(=O)[C@@H]2C[C@H](SC(C)=O)CN2C(=O)OCC=C)c1.
What is the InChIKey of 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?
The InChIKey is LQZGQQXZQNJVRU-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-5-12-33-23-10-8-19(9-11-24(30)34-13-6-2)15-21(23)27-25(31)22-16-20(36-18(4)29)17-28(22)26(32)35-14-7-3/h5-11,15,20,22H,1-3,12-14,16-17H2,4H3,(H,27,31)/t20-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.60 g/mol, XLogP of 3.98, 12 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-[[5-(3-oxo-3-prop-2-enoxyprop-1-enyl)-2-prop-2-enoxyphenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).