(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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

C58H59FN6O10S2 — CID 135175992

IUPAC(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCC#Cc2cccc3c2C(=O)C(CCC(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C58H59FN6O10S2/c1-34(2)51(65-31-41-8-4-5-12-44(41)56(65)71)57(72)64-32-43(66)29-47(64)55(70)61-30-40-14-13-39(53-35(3)62-33-77-53)27-49(40)75-24-23-74-22-21-73-20-7-11-36-9-6-10-37-26-38(52(68)50(36)37)15-17-45(46-28-42(59)16-18-48(46)67)54(69)63-58-60-19-25-76-58/h4-6,8-10,12-14,16,18-19,25,27-28,33-34,38,43,45,47,51,66-67H,15,17,20-24,26,29-32H2,1-3H3,(H,61,70)(H,60,63,69)/t38?,43-,45?,47+,51+/m1/s1
InChIKeyORDVDVFPICFHNY-KVXAQLJZSA-N
MW1083.27 g/mol
LogP7.70
Rot. Bonds21

About (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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

(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 (PubChem CID 135175992) has the molecular formula C58H59FN6O10S2 and a molecular weight of 1083.27 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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
PubChem CID135175992
Molecular FormulaC58H59FN6O10S2
Molecular Weight1083.27 g/mol
Exact Mass1082.37
IUPAC Name(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCC#Cc2cccc3c2C(=O)C(CCC(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C58H59FN6O10S2/c1-34(2)51(65-31-41-8-4-5-12-44(41)56(65)71)57(72)64-32-43(66)29-47(64)55(70)61-30-40-14-13-39(53-35(3)62-33-77-53)27-49(40)75-24-23-74-22-21-73-20-7-11-36-9-6-10-37-26-38(52(68)50(36)37)15-17-45(46-28-42(59)16-18-48(46)67)54(69)63-58-60-19-25-76-58/h4-6,8-10,12-14,16,18-19,25,27-28,33-34,38,43,45,47,51,66-67H,15,17,20-24,26,29-32H2,1-3H3,(H,61,70)(H,60,63,69)/t38?,43-,45?,47+,51+/m1/s1
InChIKeyORDVDVFPICFHNY-KVXAQLJZSA-N
XLogP7.70
TPSA209.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.27
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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?
The IUPAC name of (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 (CID 135175992) is (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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?
The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCC#Cc2cccc3c2C(=O)C(CCC(C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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?
The InChIKey is ORDVDVFPICFHNY-KVXAQLJZSA-N. The full InChI is InChI=1S/C58H59FN6O10S2/c1-34(2)51(65-31-41-8-4-5-12-44(41)56(65)71)57(72)64-32-43(66)29-47(64)55(70)61-30-40-14-13-39(53-35(3)62-33-77-53)27-49(40)75-24-23-74-22-21-73-20-7-11-36-9-6-10-37-26-38(52(68)50(36)37)15-17-45(46-28-42(59)16-18-48(46)67)54(69)63-58-60-19-25-76-58/h4-6,8-10,12-14,16,18-19,25,27-28,33-34,38,43,45,47,51,66-67H,15,17,20-24,26,29-32H2,1-3H3,(H,61,70)(H,60,63,69)/t38?,43-,45?,47+,51+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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?
(2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 has a molecular weight of 1083.27 g/mol, XLogP of 7.70, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[3-[2-[3-(5-fluoro-2-hydroxyphenyl)-4-oxo-4-(1,3-thiazol-2-ylamino)butyl]-3-oxo-1,2-dihydroinden-4-yl]prop-2-ynoxy]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 is sourced from PubChem (CID 135175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).