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

C22H25N3O3 — CID 23645375

IUPAC(2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/m0/s1
InChIKeyWWCWJYHHJWZHCY-OALUTQOASA-N
MW379.46 g/mol
LogP2.76
Rot. Bonds6

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

(2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23645375) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID23645375
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/m0/s1
InChIKeyWWCWJYHHJWZHCY-OALUTQOASA-N
XLogP2.76
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (CID 23645375) is (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is COc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1OC.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is WWCWJYHHJWZHCY-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).