(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H65FN8O13S2 — CID 139528010

IUPAC(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCOCCOCCOCCOCCNC(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3)no2)C(C)C)cc1
InChIInChI=1S/C60H65FN8O13S2/c1-36(2)52(59(76)68-34-45(70)30-48(68)56(73)64-32-38-4-6-40(7-5-38)54-37(3)65-35-84-54)50-31-51(67-82-50)81-26-25-80-24-23-79-22-21-78-20-19-77-18-16-62-55(72)41-10-8-39(9-11-41)42-12-13-43-33-69(58(75)46(43)28-42)53(47-29-44(61)14-15-49(47)71)57(74)66-60-63-17-27-83-60/h4-15,17,27-29,31,35-36,45,48,52-53,70-71H,16,18-26,30,32-34H2,1-3H3,(H,62,72)(H,64,73)(H,63,66,74)/t45-,48+,52?,53?/m1/s1
InChIKeyWTFFSFSGOQOXLI-IMPPBHELSA-N
MW1189.35 g/mol
LogP7.30
Rot. Bonds29

About (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139528010) has the molecular formula C60H65FN8O13S2 and a molecular weight of 1189.35 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139528010
Molecular FormulaC60H65FN8O13S2
Molecular Weight1189.35 g/mol
Exact Mass1188.41
IUPAC Name(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCOCCOCCOCCOCCNC(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3)no2)C(C)C)cc1
InChIInChI=1S/C60H65FN8O13S2/c1-36(2)52(59(76)68-34-45(70)30-48(68)56(73)64-32-38-4-6-40(7-5-38)54-37(3)65-35-84-54)50-31-51(67-82-50)81-26-25-80-24-23-79-22-21-78-20-19-77-18-16-62-55(72)41-10-8-39(9-11-41)42-12-13-43-33-69(58(75)46(43)28-42)53(47-29-44(61)14-15-49(47)71)57(74)66-60-63-17-27-83-60/h4-15,17,27-29,31,35-36,45,48,52-53,70-71H,16,18-26,30,32-34H2,1-3H3,(H,62,72)(H,64,73)(H,63,66,74)/t45-,48+,52?,53?/m1/s1
InChIKeyWTFFSFSGOQOXLI-IMPPBHELSA-N
XLogP7.30
TPSA266.34 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.35
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139528010) is (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCOCCOCCOCCOCCNC(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)cc3)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WTFFSFSGOQOXLI-IMPPBHELSA-N. The full InChI is InChI=1S/C60H65FN8O13S2/c1-36(2)52(59(76)68-34-45(70)30-48(68)56(73)64-32-38-4-6-40(7-5-38)54-37(3)65-35-84-54)50-31-51(67-82-50)81-26-25-80-24-23-79-22-21-78-20-19-77-18-16-62-55(72)41-10-8-39(9-11-41)42-12-13-43-33-69(58(75)46(43)28-42)53(47-29-44(61)14-15-49(47)71)57(74)66-60-63-17-27-83-60/h4-15,17,27-29,31,35-36,45,48,52-53,70-71H,16,18-26,30,32-34H2,1-3H3,(H,62,72)(H,64,73)(H,63,66,74)/t45-,48+,52?,53?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1189.35 g/mol, XLogP of 7.30, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[2-[2-[2-[2-[2-[[4-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139528010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).