(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide

C25H28N4O3 — CID 59895217

IUPAC(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESCN1C[C@H](NC(=O)[C@H](O)CCc2ccccc2)C[C@H]1C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28N4O3/c1-29-16-20(28-25(32)23(30)12-11-17-7-3-2-4-8-17)14-22(29)24(31)27-19-13-18-9-5-6-10-21(18)26-15-19/h2-10,13,15,20,22-23,30H,11-12,14,16H2,1H3,(H,27,31)(H,28,32)/t20-,22+,23-/m1/s1
InChIKeyOUCZKCDYSQDBOU-AKIFATBCSA-N
MW432.52 g/mol
LogP2.36
Rot. Bonds7

About (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide

(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 59895217) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
PubChem CID59895217
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
SMILESCN1C[C@H](NC(=O)[C@H](O)CCc2ccccc2)C[C@H]1C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28N4O3/c1-29-16-20(28-25(32)23(30)12-11-17-7-3-2-4-8-17)14-22(29)24(31)27-19-13-18-9-5-6-10-21(18)26-15-19/h2-10,13,15,20,22-23,30H,11-12,14,16H2,1H3,(H,27,31)(H,28,32)/t20-,22+,23-/m1/s1
InChIKeyOUCZKCDYSQDBOU-AKIFATBCSA-N
XLogP2.36
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-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

4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-(1-methylpiperazine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341703
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341701
(2S,4R)-1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895206
(2S,4R)-4-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-1-[(2S)-2-amino-4-phenylbutanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 139822149
1-[4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[(2-hydroxy-4-phenylbutanoyl)amino]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22458737
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341564
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
(2S,4R)-1,4-dimethyl-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 59895265
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156
(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341472
(2S)-1-[[(2R)-4-(2-aminoethyl)pyrrolidine-2-carbonyl]-quinolin-3-ylamino]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
CID 70290756

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 59895217) is (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide is CN1C[C@H](NC(=O)[C@H](O)CCc2ccccc2)C[C@H]1C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is OUCZKCDYSQDBOU-AKIFATBCSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-29-16-20(28-25(32)23(30)12-11-17-7-3-2-4-8-17)14-22(29)24(31)27-19-13-18-9-5-6-10-21(18)26-15-19/h2-10,13,15,20,22-23,30H,11-12,14,16H2,1H3,(H,27,31)(H,28,32)/t20-,22+,23-/m1/s1.
What are the key properties of (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59895217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).