(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C20H23ClN4O2 — CID 57336486

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl
InChIInChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyZRBVLANXQQYBLM-MSOLQXFVSA-N
MW386.88 g/mol
LogP1.91
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 57336486) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID57336486
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl
InChIInChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
InChIKeyZRBVLANXQQYBLM-MSOLQXFVSA-N
XLogP1.91
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 57336486) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRBVLANXQQYBLM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-chloro-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57336486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).