(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C21H23Cl2N3O2 — CID 71449446

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
InChIKeyXSOBNETYEYXSCD-MOPGFXCFSA-N
MW420.34 g/mol
LogP3.17
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 71449446) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID71449446
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
InChIKeyXSOBNETYEYXSCD-MOPGFXCFSA-N
XLogP3.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 71449446) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XSOBNETYEYXSCD-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 420.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71449446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).