(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide

C32H36N4O4S — CID 142464681

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)c1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C32H36N4O4S/c1-18(2)26-12-21(29-20(5)34-17-41-29)10-11-22(26)14-33-30(38)27-13-24(37)16-35(27)32(40)28(19(3)4)36-15-23-8-6-7-9-25(23)31(36)39/h6-12,17,19,24,27-28,37H,1,13-16H2,2-5H3,(H,33,38)/t24-,27+,28+/m1/s1
InChIKeyTVYLMFFGQCABFG-KGPYPHOUSA-N
MW572.73 g/mol
LogP4.41
Rot. Bonds8

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142464681) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142464681
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)c1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C32H36N4O4S/c1-18(2)26-12-21(29-20(5)34-17-41-29)10-11-22(26)14-33-30(38)27-13-24(37)16-35(27)32(40)28(19(3)4)36-15-23-8-6-7-9-25(23)31(36)39/h6-12,17,19,24,27-28,37H,1,13-16H2,2-5H3,(H,33,38)/t24-,27+,28+/m1/s1
InChIKeyTVYLMFFGQCABFG-KGPYPHOUSA-N
XLogP4.41
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]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

(4R)-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155074546
(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529189
2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid
CID 139465962
(2S,4R)-N-[[2-[4-(4-chlorobutoxy)butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 137354404
2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 171566979
(2S,4R)-N-[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171329218
(4R)-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 163946013
tert-butyl 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetate
CID 139465971
(2S,3R,4S)-4-hydroxy-3-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146521569
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155400962
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168901539
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide (CID 142464681) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide is C=C(C)c1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is TVYLMFFGQCABFG-KGPYPHOUSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-18(2)26-12-21(29-20(5)34-17-41-29)10-11-22(26)14-33-30(38)27-13-24(37)16-35(27)32(40)28(19(3)4)36-15-23-8-6-7-9-25(23)31(36)39/h6-12,17,19,24,27-28,37H,1,13-16H2,2-5H3,(H,33,38)/t24-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-prop-1-en-2-ylphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142464681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).