(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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

C61H66FN7O13S2 — CID 156905989

IUPAC(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCOCC#Cc2cccc3c2C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C61H66FN7O13S2/c1-38(2)53(68-34-43-8-4-5-12-47(43)58(68)74)60(76)67-36-46(70)32-49(67)56(72)64-33-42-14-13-41(55-39(3)65-37-84-55)30-51(42)82-28-27-81-26-25-80-24-23-79-22-21-78-20-19-77-18-7-11-40-9-6-10-44-35-69(59(75)52(40)44)54(48-31-45(62)15-16-50(48)71)57(73)66-61-63-17-29-83-61/h4-6,8-10,12-17,29-31,37-38,46,49,53-54,70-71H,18-28,32-36H2,1-3H3,(H,64,72)(H,63,66,73)/t46-,49+,53+,54-/m1/s1
InChIKeyKJPZZLGVWPRNPC-JGWCXNLISA-N
MW1188.37 g/mol
LogP6.53
Rot. Bonds28

About (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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

(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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 (PubChem CID 156905989) has the molecular formula C61H66FN7O13S2 and a molecular weight of 1188.37 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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
PubChem CID156905989
Molecular FormulaC61H66FN7O13S2
Molecular Weight1188.37 g/mol
Exact Mass1187.41
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCOCC#Cc2cccc3c2C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C61H66FN7O13S2/c1-38(2)53(68-34-43-8-4-5-12-47(43)58(68)74)60(76)67-36-46(70)32-49(67)56(72)64-33-42-14-13-41(55-39(3)65-37-84-55)30-51(42)82-28-27-81-26-25-80-24-23-79-22-21-78-20-19-77-18-7-11-40-9-6-10-44-35-69(59(75)52(40)44)54(48-31-45(62)15-16-50(48)71)57(73)66-61-63-17-29-83-61/h4-6,8-10,12-17,29-31,37-38,46,49,53-54,70-71H,18-28,32-36H2,1-3H3,(H,64,72)(H,63,66,73)/t46-,49+,53+,54-/m1/s1
InChIKeyKJPZZLGVWPRNPC-JGWCXNLISA-N
XLogP6.53
TPSA240.75 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.37
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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?
The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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 (CID 156905989) is (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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?
The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCOCC#Cc2cccc3c2C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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?
The InChIKey is KJPZZLGVWPRNPC-JGWCXNLISA-N. The full InChI is InChI=1S/C61H66FN7O13S2/c1-38(2)53(68-34-43-8-4-5-12-47(43)58(68)74)60(76)67-36-46(70)32-49(67)56(72)64-33-42-14-13-41(55-39(3)65-37-84-55)30-51(42)82-28-27-81-26-25-80-24-23-79-22-21-78-20-19-77-18-7-11-40-9-6-10-44-35-69(59(75)52(40)44)54(48-31-45(62)15-16-50(48)71)57(73)66-61-63-17-29-83-61/h4-6,8-10,12-17,29-31,37-38,46,49,53-54,70-71H,18-28,32-36H2,1-3H3,(H,64,72)(H,63,66,73)/t46-,49+,53+,54-/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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?
(2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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 has a molecular weight of 1188.37 g/mol, XLogP of 6.53, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[2-[2-[2-[2-[3-[2-[(1R)-1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]prop-2-ynoxy]ethoxy]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 is sourced from PubChem (CID 156905989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).