(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C33H39FN4O4S — CID 155431961

IUPAC(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39FN4O4S/c1-18(2)27(37-15-22-9-7-8-10-23(22)31(37)41)32(42)38-16-25(39)26(34)28(38)30(40)35-14-21-12-11-20(13-24(21)33(4,5)6)29-19(3)36-17-43-29/h7-13,17-18,25-28,39H,14-16H2,1-6H3,(H,35,40)/t25-,26-,27-,28-/m0/s1
InChIKeyBVVVNJHETIOVKG-LJWNLINESA-N
MW606.76 g/mol
LogP4.62
Rot. Bonds7

About (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155431961) has the molecular formula C33H39FN4O4S and a molecular weight of 606.76 g/mol. Its IUPAC name is (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID155431961
Molecular FormulaC33H39FN4O4S
Molecular Weight606.76 g/mol
Exact Mass606.27
IUPAC Name(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39FN4O4S/c1-18(2)27(37-15-22-9-7-8-10-23(22)31(37)41)32(42)38-16-25(39)26(34)28(38)30(40)35-14-21-12-11-20(13-24(21)33(4,5)6)29-19(3)36-17-43-29/h7-13,17-18,25-28,39H,14-16H2,1-6H3,(H,35,40)/t25-,26-,27-,28-/m0/s1
InChIKeyBVVVNJHETIOVKG-LJWNLINESA-N
XLogP4.62
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155431961) is (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(C(C)(C)C)c1.
What is the InChIKey of (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BVVVNJHETIOVKG-LJWNLINESA-N. The full InChI is InChI=1S/C33H39FN4O4S/c1-18(2)27(37-15-22-9-7-8-10-23(22)31(37)41)32(42)38-16-25(39)26(34)28(38)30(40)35-14-21-12-11-20(13-24(21)33(4,5)6)29-19(3)36-17-43-29/h7-13,17-18,25-28,39H,14-16H2,1-6H3,(H,35,40)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 606.76 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-[[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155431961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).