(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H64FN9O8S2 — CID 156905972

IUPAC(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(CCCC#Cc3cccc4c3C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H64FN9O8S2/c1-34(36-13-15-38(16-14-36)48-35(2)58-33-75-48)59-50(69)43-29-41(66)31-64(43)53(72)49(55(3,4)5)60-45(68)32-73-26-25-63-23-21-62(22-24-63)20-8-6-7-10-37-11-9-12-39-30-65(52(71)46(37)39)47(42-28-40(56)17-18-44(42)67)51(70)61-54-57-19-27-74-54/h9,11-19,27-28,33-34,41,43,47,49,66-67H,6,8,20-26,29-32H2,1-5H3,(H,59,69)(H,60,68)(H,57,61,70)/t34-,41-,43+,47?,49+/m0/s1
InChIKeyWKOHBHADUAPECV-KGQJUSBCSA-N
MW1062.30 g/mol
LogP5.89
Rot. Bonds18

About (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156905972) has the molecular formula C55H64FN9O8S2 and a molecular weight of 1062.30 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID156905972
Molecular FormulaC55H64FN9O8S2
Molecular Weight1062.30 g/mol
Exact Mass1061.43
IUPAC Name(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(CCCC#Cc3cccc4c3C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H64FN9O8S2/c1-34(36-13-15-38(16-14-36)48-35(2)58-33-75-48)59-50(69)43-29-41(66)31-64(43)53(72)49(55(3,4)5)60-45(68)32-73-26-25-63-23-21-62(22-24-63)20-8-6-7-10-37-11-9-12-39-30-65(52(71)46(37)39)47(42-28-40(56)17-18-44(42)67)51(70)61-54-57-19-27-74-54/h9,11-19,27-28,33-34,41,43,47,49,66-67H,6,8,20-26,29-32H2,1-5H3,(H,59,69)(H,60,68)(H,57,61,70)/t34-,41-,43+,47?,49+/m0/s1
InChIKeyWKOHBHADUAPECV-KGQJUSBCSA-N
XLogP5.89
TPSA209.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.30
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156905972) is (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(CCCC#Cc3cccc4c3C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WKOHBHADUAPECV-KGQJUSBCSA-N. The full InChI is InChI=1S/C55H64FN9O8S2/c1-34(36-13-15-38(16-14-36)48-35(2)58-33-75-48)59-50(69)43-29-41(66)31-64(43)53(72)49(55(3,4)5)60-45(68)32-73-26-25-63-23-21-62(22-24-63)20-8-6-7-10-37-11-9-12-39-30-65(52(71)46(37)39)47(42-28-40(56)17-18-44(42)67)51(70)61-54-57-19-27-74-54/h9,11-19,27-28,33-34,41,43,47,49,66-67H,6,8,20-26,29-32H2,1-5H3,(H,59,69)(H,60,68)(H,57,61,70)/t34-,41-,43+,47?,49+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.30 g/mol, XLogP of 5.89, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[[2-[2-[4-[5-[2-[1-(5-fluoro-2-hydroxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156905972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).