(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

C22H27FN4O3 — CID 139559120

IUPAC(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESNC[C@@H]1CN[C@@H](C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(F)ccc2O)C1
InChIInChI=1S/C22H27FN4O3/c23-16-7-9-20(28)18(11-16)27-21(29)17(8-6-14-4-2-1-3-5-14)26-22(30)19-10-15(12-24)13-25-19/h1-5,7,9,11,15,17,19,25,28H,6,8,10,12-13,24H2,(H,26,30)(H,27,29)/t15-,17?,19-/m1/s1
InChIKeyKHMAPUGXVKVOQD-WUKPUPCQSA-N
MW414.48 g/mol
LogP1.52
Rot. Bonds8

About (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139559120) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID139559120
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESNC[C@@H]1CN[C@@H](C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(F)ccc2O)C1
InChIInChI=1S/C22H27FN4O3/c23-16-7-9-20(28)18(11-16)27-21(29)17(8-6-14-4-2-1-3-5-14)26-22(30)19-10-15(12-24)13-25-19/h1-5,7,9,11,15,17,19,25,28H,6,8,10,12-13,24H2,(H,26,30)(H,27,29)/t15-,17?,19-/m1/s1
InChIKeyKHMAPUGXVKVOQD-WUKPUPCQSA-N
XLogP1.52
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]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

Related Compounds

(2S,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 21341424
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 21341589
(2R,4R)-4-(aminomethyl)-N-[(2R)-4-methyl-1-oxo-1-(quinolin-3-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 57012266
(2S,4R)-4-(2-aminoethylsulfanyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 57005514
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 70176939
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 21341436
(2S)-5-amino-2-[[(2R,4S)-4-benzylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 153287183
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 139559130
4-hydroxy-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 61254438
N-[1-(5-fluoro-2-methylanilino)-1-oxo-4-phenylbutan-2-yl]thiophene-2-carboxamide;molecular hydrogen
CID 144900959
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 139559120) is (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is NC[C@@H]1CN[C@@H](C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(F)ccc2O)C1.
What is the InChIKey of (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KHMAPUGXVKVOQD-WUKPUPCQSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-16-7-9-20(28)18(11-16)27-21(29)17(8-6-14-4-2-1-3-5-14)26-22(30)19-10-15(12-24)13-25-19/h1-5,7,9,11,15,17,19,25,28H,6,8,10,12-13,24H2,(H,26,30)(H,27,29)/t15-,17?,19-/m1/s1.
What are the key properties of (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
(2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(aminomethyl)-N-[1-(5-fluoro-2-hydroxyanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139559120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).