(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide

C16H21N3OS — CID 46882865

IUPAC(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide
SMILESCCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIInChI=1S/C16H21N3OS/c1-2-21-14-9-15(18-11-14)16(20)19-13(10-17)8-12-6-4-3-5-7-12/h3-7,13-15,18H,2,8-9,11H2,1H3,(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyWDIOLMZFWMAZKM-KKUMJFAQSA-N
MW303.43 g/mol
LogP1.72
Rot. Bonds6

About (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide

(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide (PubChem CID 46882865) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide
PubChem CID46882865
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide
SMILESCCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIInChI=1S/C16H21N3OS/c1-2-21-14-9-15(18-11-14)16(20)19-13(10-17)8-12-6-4-3-5-7-12/h3-7,13-15,18H,2,8-9,11H2,1H3,(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyWDIOLMZFWMAZKM-KKUMJFAQSA-N
XLogP1.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide (CID 46882865) is (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide is CCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1.
What is the InChIKey of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is WDIOLMZFWMAZKM-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-21-14-9-15(18-11-14)16(20)19-13(10-17)8-12-6-4-3-5-7-12/h3-7,13-15,18H,2,8-9,11H2,1H3,(H,19,20)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-ethylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46882865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).