(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H25N3O — CID 56713290

IUPAC(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-2-24-22(26)21-14-20(23)16-25(21)15-19-11-7-6-10-18(19)13-12-17-8-4-3-5-9-17/h3-11,20-21H,2,14-16,23H2,1H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyFEWHNFLVCMHDPG-SFTDATJTSA-N
MW347.46 g/mol
LogP2.12
Rot. Bonds4

About (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 56713290) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID56713290
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C22H25N3O/c1-2-24-22(26)21-14-20(23)16-25(21)15-19-11-7-6-10-18(19)13-12-17-8-4-3-5-9-17/h3-11,20-21H,2,14-16,23H2,1H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyFEWHNFLVCMHDPG-SFTDATJTSA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 67095330
(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754886
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138062
(3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138065

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 56713290) is (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1C#Cc1ccccc1.
What is the InChIKey of (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FEWHNFLVCMHDPG-SFTDATJTSA-N. The full InChI is InChI=1S/C22H25N3O/c1-2-24-22(26)21-14-20(23)16-25(21)15-19-11-7-6-10-18(19)13-12-17-8-4-3-5-9-17/h3-11,20-21H,2,14-16,23H2,1H3,(H,24,26)/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56713290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).