(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile

C21H23N3O — CID 23645374

IUPAC(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1
InChIInChI=1S/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/m0/s1
InChIKeyGWCKOCPJRXIULI-PMACEKPBSA-N
MW333.44 g/mol
LogP3.05
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23645374) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID23645374
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1
InChIInChI=1S/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/m0/s1
InChIKeyGWCKOCPJRXIULI-PMACEKPBSA-N
XLogP3.05
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(L)-Phe-(D)-Phe-NH2
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(2S)-1-{2-[(2-phenylethyl)amino]acetyl}pyrrolidine-2-carbonitrile
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Ac-Phe-Phe-NH2
CID 11100291
(2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine
CID 16755651
N-(cyanomethyl)-4-methyl-2-(4-phenylphenyl)pentanamide
CID 18628679
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CID 23645372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (CID 23645374) is (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is GWCKOCPJRXIULI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23645374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).