benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate

C22H27N3O3S — CID 139834035

IUPACbenzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(CCc1ccncc1)C(=O)C[C@H]1C[C@H](S)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-24(12-9-17-7-10-23-11-8-17)21(26)14-19-13-20(29)15-25(19)22(27)28-16-18-5-3-2-4-6-18/h2-8,10-11,19-20,29H,9,12-16H2,1H3/t19-,20+/m1/s1
InChIKeyJGJLDWTVRZUXHT-UXHICEINSA-N
MW413.54 g/mol
LogP3.18
Rot. Bonds7

About benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate

benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 139834035) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID139834035
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namebenzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(CCc1ccncc1)C(=O)C[C@H]1C[C@H](S)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-24(12-9-17-7-10-23-11-8-17)21(26)14-19-13-20(29)15-25(19)22(27)28-16-18-5-3-2-4-6-18/h2-8,10-11,19-20,29H,9,12-16H2,1H3/t19-,20+/m1/s1
InChIKeyJGJLDWTVRZUXHT-UXHICEINSA-N
XLogP3.18
TPSA62.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
2-(benzylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 108996378
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90697566
benzyl (2S,4R)-2-[[bis[(2,5-difluorophenyl)methyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 87830621
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958
N-methyl-2-(3-phenylpropylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 109001500
pyridin-4-ylmethyl (3R)-5-(4-hydroxyphenyl)-3-[methyl(2-phenylethyl)carbamoyl]pentanoate;hydrochloride
CID 161246812
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
N'-benzyl-N,N'-dimethyl-N-(2-pyridin-4-ylethyl)oxamide
CID 108984872
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87831355

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 139834035) is benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate is CN(CCc1ccncc1)C(=O)C[C@H]1C[C@H](S)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is JGJLDWTVRZUXHT-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-24(12-9-17-7-10-23-11-8-17)21(26)14-19-13-20(29)15-25(19)22(27)28-16-18-5-3-2-4-6-18/h2-8,10-11,19-20,29H,9,12-16H2,1H3/t19-,20+/m1/s1.
What are the key properties of benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139834035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).