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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H65FN8O12S2 — CID 139528011

IUPAC1-[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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=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/C60H65FN8O12S2/c1-37(2)52(59(75)68-20-4-5-48(68)56(72)64-34-39-6-8-41(9-7-39)54-38(3)65-36-83-54)50-33-51(67-81-50)80-29-28-79-27-26-78-25-24-77-23-22-76-21-18-62-55(71)42-12-10-40(11-13-42)43-14-15-44-35-69(58(74)46(44)31-43)53(47-32-45(61)16-17-49(47)70)57(73)66-60-63-19-30-82-60/h6-17,19,30-33,36-37,48,52-53,70H,4-5,18,20-29,34-35H2,1-3H3,(H,62,71)(H,64,72)(H,63,66,73)
InChIKeyMLQDBFQHSDOZJO-UHFFFAOYSA-N
MW1173.36 g/mol
LogP8.33
Rot. Bonds29

About 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139528011) has the molecular formula C60H65FN8O12S2 and a molecular weight of 1173.36 g/mol. Its IUPAC name is 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139528011
Molecular FormulaC60H65FN8O12S2
Molecular Weight1173.36 g/mol
Exact Mass1172.41
IUPAC Name1-[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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=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/C60H65FN8O12S2/c1-37(2)52(59(75)68-20-4-5-48(68)56(72)64-34-39-6-8-41(9-7-39)54-38(3)65-36-83-54)50-33-51(67-81-50)80-29-28-79-27-26-78-25-24-77-23-22-76-21-18-62-55(71)42-12-10-40(11-13-42)43-14-15-44-35-69(58(74)46(44)31-43)53(47-32-45(61)16-17-49(47)70)57(73)66-60-63-19-30-82-60/h6-17,19,30-33,36-37,48,52-53,70H,4-5,18,20-29,34-35H2,1-3H3,(H,62,71)(H,64,72)(H,63,66,73)
InChIKeyMLQDBFQHSDOZJO-UHFFFAOYSA-N
XLogP8.33
TPSA246.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.36
LogP ≤ 58.33
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'}

Analyze 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]-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 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139528011) is 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=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 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MLQDBFQHSDOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65FN8O12S2/c1-37(2)52(59(75)68-20-4-5-48(68)56(72)64-34-39-6-8-41(9-7-39)54-38(3)65-36-83-54)50-33-51(67-81-50)80-29-28-79-27-26-78-25-24-77-23-22-76-21-18-62-55(71)42-12-10-40(11-13-42)43-14-15-44-35-69(58(74)46(44)31-43)53(47-32-45(61)16-17-49(47)70)57(73)66-60-63-19-30-82-60/h6-17,19,30-33,36-37,48,52-53,70H,4-5,18,20-29,34-35H2,1-3H3,(H,62,71)(H,64,72)(H,63,66,73).
What are the key properties of 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1173.36 g/mol, XLogP of 8.33, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139528011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).