(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C21H24N6OS — CID 126467649

IUPAC(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESC/C(=C\c1ccccc1)CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C21H24N6OS/c1-16(10-17-6-3-2-4-7-17)13-26-14-18(27-15-23-24-25-27)11-20(26)21(28)22-12-19-8-5-9-29-19/h2-10,15,18,20H,11-14H2,1H3,(H,22,28)/b16-10+/t18-,20-/m0/s1
InChIKeyZWUDVDFZHHRUDA-YVUOITTCSA-N
MW408.53 g/mol
LogP2.77
Rot. Bonds7

About (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 126467649) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID126467649
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESC/C(=C\c1ccccc1)CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C21H24N6OS/c1-16(10-17-6-3-2-4-7-17)13-26-14-18(27-15-23-24-25-27)11-20(26)21(28)22-12-19-8-5-9-29-19/h2-10,15,18,20H,11-14H2,1H3,(H,22,28)/b16-10+/t18-,20-/m0/s1
InChIKeyZWUDVDFZHHRUDA-YVUOITTCSA-N
XLogP2.77
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-benzyl-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25364191
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4S)-1-(furan-3-ylmethyl)-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 25365976
methyl 1-[(3R,5S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42429562
(2S,4R)-N-cycloheptyl-1-(3-methylbut-2-enyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26327468
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
5-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 131639422
(2S,4R)-N-benzhydryl-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 45185145
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922509
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 126467649) is (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is C/C(=C\c1ccccc1)CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZWUDVDFZHHRUDA-YVUOITTCSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-16(10-17-6-3-2-4-7-17)13-26-14-18(27-15-23-24-25-27)11-20(26)21(28)22-12-19-8-5-9-29-19/h2-10,15,18,20H,11-14H2,1H3,(H,22,28)/b16-10+/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126467649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).