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

C34H41FN4O4S — CID 155431962

IUPAC(2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=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/C34H41FN4O4S/c1-18(2)28(38-15-22-10-8-9-11-24(22)32(38)42)33(43)39-16-26(40)27(35)29(39)31(41)37-19(3)23-13-12-21(14-25(23)34(5,6)7)30-20(4)36-17-44-30/h8-14,17-19,26-29,40H,15-16H2,1-7H3,(H,37,41)/t19-,26-,27-,28-,29-/m0/s1
InChIKeyZZYOZLLIYCLOLL-JBBSYXIZSA-N
MW620.79 g/mol
LogP5.18
Rot. Bonds7

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

(2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155431962) has the molecular formula C34H41FN4O4S and a molecular weight of 620.79 g/mol. Its IUPAC name is (2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID155431962
Molecular FormulaC34H41FN4O4S
Molecular Weight620.79 g/mol
Exact Mass620.28
IUPAC Name(2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=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/C34H41FN4O4S/c1-18(2)28(38-15-22-10-8-9-11-24(22)32(38)42)33(43)39-16-26(40)27(35)29(39)31(41)37-19(3)23-13-12-21(14-25(23)34(5,6)7)30-20(4)36-17-44-30/h8-14,17-19,26-29,40H,15-16H2,1-7H3,(H,37,41)/t19-,26-,27-,28-,29-/m0/s1
InChIKeyZZYOZLLIYCLOLL-JBBSYXIZSA-N
XLogP5.18
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155431962) is (2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZZYOZLLIYCLOLL-JBBSYXIZSA-N. The full InChI is InChI=1S/C34H41FN4O4S/c1-18(2)28(38-15-22-10-8-9-11-24(22)32(38)42)33(43)39-16-26(40)27(35)29(39)31(41)37-19(3)23-13-12-21(14-25(23)34(5,6)7)30-20(4)36-17-44-30/h8-14,17-19,26-29,40H,15-16H2,1-7H3,(H,37,41)/t19-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2R,3R,4S)-N-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 620.79 g/mol, XLogP of 5.18, 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-[(1S)-1-[2-tert-butyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155431962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).