methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

C24H27N5O4S — CID 42429562

IUPACmethyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccccc3OC)C2)nn1
InChIInChI=1S/C24H27N5O4S/c1-32-22-10-4-3-7-17(22)8-5-11-28-15-18(29-16-20(26-27-29)24(31)33-2)13-21(28)23(30)25-14-19-9-6-12-34-19/h3-10,12,16,18,21H,11,13-15H2,1-2H3,(H,25,30)/b8-5+/t18-,21+/m1/s1
InChIKeyBWOBNSXAOJWZSX-HGGRVWGASA-N
MW481.58 g/mol
LogP2.78
Rot. Bonds9

About methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42429562) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42429562
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Namemethyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccccc3OC)C2)nn1
InChIInChI=1S/C24H27N5O4S/c1-32-22-10-4-3-7-17(22)8-5-11-28-15-18(29-16-20(26-27-29)24(31)33-2)13-21(28)23(30)25-14-19-9-6-12-34-19/h3-10,12,16,18,21H,11,13-15H2,1-2H3,(H,25,30)/b8-5+/t18-,21+/m1/s1
InChIKeyBWOBNSXAOJWZSX-HGGRVWGASA-N
XLogP2.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171129774
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
methyl 1-[(3R,5S)-1-[(4-methylphenyl)methyl]-5-(quinolin-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42164186
(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126467649
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45207428
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940681
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42162470

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 42429562) is methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)N(C/C=C/c3ccccc3OC)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is BWOBNSXAOJWZSX-HGGRVWGASA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-32-22-10-4-3-7-17(22)8-5-11-28-15-18(29-16-20(26-27-29)24(31)33-2)13-21(28)23(30)25-14-19-9-6-12-34-19/h3-10,12,16,18,21H,11,13-15H2,1-2H3,(H,25,30)/b8-5+/t18-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42429562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).