(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C17H24ClN3O3 — CID 42618121

IUPAC(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O3/c1-24-10-8-20-16(22)15-3-2-9-21(15)17(23)14(19)11-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyBGIFZFZXRLDKGM-CABCVRRESA-N
MW353.85 g/mol
LogP0.96
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 42618121) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID42618121
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O3/c1-24-10-8-20-16(22)15-3-2-9-21(15)17(23)14(19)11-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyBGIFZFZXRLDKGM-CABCVRRESA-N
XLogP0.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
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Ono-1603
CID 9797271
(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
m-Chlorobenzylamide, 2
CID 44237081
N-[2-(4-chlorophenyl)ethyl]-N'-isopropylethanediamide
CID 2290457
m-Chlorobenzylamide, 7
CID 44237086
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
2-(4-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 2232369

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 42618121) is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is BGIFZFZXRLDKGM-CABCVRRESA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-24-10-8-20-16(22)15-3-2-9-21(15)17(23)14(19)11-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 0.96, 7 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-(4-chlorophenyl)propanoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).