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

C54H58FN7O12S2 — CID 139527867

IUPAC(2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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(OCCOCCOCCOCCOCC#Cc3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)no2)C(C)C)cc1
InChIInChI=1S/C54H58FN7O12S2/c1-33(2)47(53(68)61-31-40(63)27-43(61)50(65)57-29-36-7-9-37(10-8-36)49-34(3)58-32-76-49)45-28-46(60-74-45)73-23-22-72-21-20-71-19-18-70-17-16-69-15-4-5-35-6-11-38-30-62(52(67)41(38)25-35)48(42-26-39(55)12-13-44(42)64)51(66)59-54-56-14-24-75-54/h6-14,24-26,28,32-33,40,43,47-48,63-64H,15-23,27,29-31H2,1-3H3,(H,57,65)(H,56,59,66)/t40-,43+,47?,48?/m1/s1
InChIKeyRDVGQKPLDUWSKE-JWMIBUGYSA-N
MW1080.23 g/mol
LogP6.26
Rot. Bonds25

About (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 139527867) has the molecular formula C54H58FN7O12S2 and a molecular weight of 1080.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 CID139527867
Molecular FormulaC54H58FN7O12S2
Molecular Weight1080.23 g/mol
Exact Mass1079.36
IUPAC Name(2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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(OCCOCCOCCOCCOCC#Cc3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)no2)C(C)C)cc1
InChIInChI=1S/C54H58FN7O12S2/c1-33(2)47(53(68)61-31-40(63)27-43(61)50(65)57-29-36-7-9-37(10-8-36)49-34(3)58-32-76-49)45-28-46(60-74-45)73-23-22-72-21-20-71-19-18-70-17-16-69-15-4-5-35-6-11-38-30-62(52(67)41(38)25-35)48(42-26-39(55)12-13-44(42)64)51(66)59-54-56-14-24-75-54/h6-14,24-26,28,32-33,40,43,47-48,63-64H,15-23,27,29-31H2,1-3H3,(H,57,65)(H,56,59,66)/t40-,43+,47?,48?/m1/s1
InChIKeyRDVGQKPLDUWSKE-JWMIBUGYSA-N
XLogP6.26
TPSA237.24 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.23
LogP ≤ 56.26
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)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 139527867) is (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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(OCCOCCOCCOCCOCC#Cc3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 RDVGQKPLDUWSKE-JWMIBUGYSA-N. The full InChI is InChI=1S/C54H58FN7O12S2/c1-33(2)47(53(68)61-31-40(63)27-43(61)50(65)57-29-36-7-9-37(10-8-36)49-34(3)58-32-76-49)45-28-46(60-74-45)73-23-22-72-21-20-71-19-18-70-17-16-69-15-4-5-35-6-11-38-30-62(52(67)41(38)25-35)48(42-26-39(55)12-13-44(42)64)51(66)59-54-56-14-24-75-54/h6-14,24-26,28,32-33,40,43,47-48,63-64H,15-23,27,29-31H2,1-3H3,(H,57,65)(H,56,59,66)/t40-,43+,47?,48?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 1080.23 g/mol, XLogP of 6.26, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[2-[2-[2-[2-[3-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]prop-2-ynoxy]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 139527867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).