(2S,4R)-N-[[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]-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

C57H58FN7O11S2 — CID 156905987

IUPAC(2S,4R)-N-[[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]-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(OCCOCCOCCOCC#Cc2cccc3c2C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C57H58FN7O11S2/c1-34(2)49(64-30-39-8-4-5-12-43(39)54(64)70)56(72)63-32-42(66)28-45(63)52(68)60-29-38-14-13-37(51-35(3)61-33-78-51)26-47(38)76-24-23-75-22-21-74-20-19-73-18-7-11-36-9-6-10-40-31-65(55(71)48(36)40)50(44-27-41(58)15-16-46(44)67)53(69)62-57-59-17-25-77-57/h4-6,8-10,12-17,25-27,33-34,42,45,49-50,66-67H,18-24,28-32H2,1-3H3,(H,60,68)(H,59,62,69)/t42-,45+,49+,50-/m1/s1
InChIKeyNGPBRPKOUYMGDQ-ACRFSCJBSA-N
MW1100.26 g/mol
LogP6.49
Rot. Bonds22

About (2S,4R)-N-[[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]-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-[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]-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 156905987) has the molecular formula C57H58FN7O11S2 and a molecular weight of 1100.26 g/mol. Its IUPAC name is (2S,4R)-N-[[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]-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-[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]-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 CID156905987
Molecular FormulaC57H58FN7O11S2
Molecular Weight1100.26 g/mol
Exact Mass1099.36
IUPAC Name(2S,4R)-N-[[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]-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(OCCOCCOCCOCC#Cc2cccc3c2C(=O)N([C@@H](C(=O)Nc2nccs2)c2cc(F)ccc2O)C3)c1
InChIInChI=1S/C57H58FN7O11S2/c1-34(2)49(64-30-39-8-4-5-12-43(39)54(64)70)56(72)63-32-42(66)28-45(63)52(68)60-29-38-14-13-37(51-35(3)61-33-78-51)26-47(38)76-24-23-75-22-21-74-20-19-73-18-7-11-36-9-6-10-40-31-65(55(71)48(36)40)50(44-27-41(58)15-16-46(44)67)53(69)62-57-59-17-25-77-57/h4-6,8-10,12-17,25-27,33-34,42,45,49-50,66-67H,18-24,28-32H2,1-3H3,(H,60,68)(H,59,62,69)/t42-,45+,49+,50-/m1/s1
InChIKeyNGPBRPKOUYMGDQ-ACRFSCJBSA-N
XLogP6.49
TPSA222.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.26
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[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]-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-[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]-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-[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]-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 156905987) is (2S,4R)-N-[[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]-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-[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]-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-[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]-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(OCCOCCOCCOCC#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-[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]-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 NGPBRPKOUYMGDQ-ACRFSCJBSA-N. The full InChI is InChI=1S/C57H58FN7O11S2/c1-34(2)49(64-30-39-8-4-5-12-43(39)54(64)70)56(72)63-32-42(66)28-45(63)52(68)60-29-38-14-13-37(51-35(3)61-33-78-51)26-47(38)76-24-23-75-22-21-74-20-19-73-18-7-11-36-9-6-10-40-31-65(55(71)48(36)40)50(44-27-41(58)15-16-46(44)67)53(69)62-57-59-17-25-77-57/h4-6,8-10,12-17,25-27,33-34,42,45,49-50,66-67H,18-24,28-32H2,1-3H3,(H,60,68)(H,59,62,69)/t42-,45+,49+,50-/m1/s1.
What are the key properties of (2S,4R)-N-[[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]-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-[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]-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 1100.26 g/mol, XLogP of 6.49, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[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]-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 156905987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).