(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H33N5O3 — CID 168901435

IUPAC(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C28H33N5O3/c1-18(2)26(32-15-21-5-3-4-6-22(21)16-32)28(36)33-17-23(34)13-25(33)27(35)29-14-19-7-9-20(10-8-19)24-11-12-30-31-24/h3-12,18,23,25-26,34H,13-17H2,1-2H3,(H,29,35)(H,30,31)/t23-,25+,26+/m1/s1
InChIKeyVFEDHYJNHVMVSJ-AFESJLNVSA-N
MW487.60 g/mol
LogP2.70
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168901435) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID168901435
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C28H33N5O3/c1-18(2)26(32-15-21-5-3-4-6-22(21)16-32)28(36)33-17-23(34)13-25(33)27(35)29-14-19-7-9-20(10-8-19)24-11-12-30-31-24/h3-12,18,23,25-26,34H,13-17H2,1-2H3,(H,29,35)(H,30,31)/t23-,25+,26+/m1/s1
InChIKeyVFEDHYJNHVMVSJ-AFESJLNVSA-N
XLogP2.70
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56548869
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122529185
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529186
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529183
(2S,4R)-N-[(4-cyclopentylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529052
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167595168
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309321
(2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139475326
(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529199
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122529206
(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 167621905
(2S,4R)-4-hydroxy-N-[[4-(3-hydroxyoxetan-3-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529174

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168901435) is (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccn[nH]2)cc1)N1Cc2ccccc2C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VFEDHYJNHVMVSJ-AFESJLNVSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18(2)26(32-15-21-5-3-4-6-22(21)16-32)28(36)33-17-23(34)13-25(33)27(35)29-14-19-7-9-20(10-8-19)24-11-12-30-31-24/h3-12,18,23,25-26,34H,13-17H2,1-2H3,(H,29,35)(H,30,31)/t23-,25+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).