(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

C53H52N8O9S — CID 158226003

IUPAC(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOCC#CC#CCOc4cc([C@@H](C(=O)N5C[C@H](O)C[C@@H]5C5=N[C@@](C)(c6ccc(-c7scnc7C)cc6)C(=O)N5)C(C)C)on4)cc23)c1
InChIInChI=1S/C53H52N8O9S/c1-7-35-13-12-14-38(25-35)57-49-40-27-43(44(67-23-21-65-6)28-41(40)54-31-55-49)68-24-22-66-19-10-8-9-11-20-69-46-29-45(70-60-46)47(33(2)3)51(63)61-30-39(62)26-42(61)50-58-52(64)53(5,59-50)37-17-15-36(16-18-37)48-34(4)56-32-71-48/h1,12-18,25,27-29,31-33,39,42,47,62H,19-24,26,30H2,2-6H3,(H,54,55,57)(H,58,59,64)/t39-,42-,47+,53+/m1/s1
InChIKeyGDUPOTCODJXPBK-JTZWRRJCSA-N
MW977.11 g/mol
LogP6.43
Rot. Bonds19

About (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one

(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (PubChem CID 158226003) has the molecular formula C53H52N8O9S and a molecular weight of 977.11 g/mol. Its IUPAC name is (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
PubChem CID158226003
Molecular FormulaC53H52N8O9S
Molecular Weight977.11 g/mol
Exact Mass976.36
IUPAC Name(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOCC#CC#CCOc4cc([C@@H](C(=O)N5C[C@H](O)C[C@@H]5C5=N[C@@](C)(c6ccc(-c7scnc7C)cc6)C(=O)N5)C(C)C)on4)cc23)c1
InChIInChI=1S/C53H52N8O9S/c1-7-35-13-12-14-38(25-35)57-49-40-27-43(44(67-23-21-65-6)28-41(40)54-31-55-49)68-24-22-66-19-10-8-9-11-20-69-46-29-45(70-60-46)47(33(2)3)51(63)61-30-39(62)26-42(61)50-58-52(64)53(5,59-50)37-17-15-36(16-18-37)48-34(4)56-32-71-48/h1,12-18,25,27-29,31-33,39,42,47,62H,19-24,26,30H2,2-6H3,(H,54,55,57)(H,58,59,64)/t39-,42-,47+,53+/m1/s1
InChIKeyGDUPOTCODJXPBK-JTZWRRJCSA-N
XLogP6.43
TPSA204.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.11
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The IUPAC name of (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one (CID 158226003) is (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one.
What is the SMILES notation for (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The canonical SMILES for (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOCC#CC#CCOc4cc([C@@H](C(=O)N5C[C@H](O)C[C@@H]5C5=N[C@@](C)(c6ccc(-c7scnc7C)cc6)C(=O)N5)C(C)C)on4)cc23)c1.
What is the InChIKey of (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
The InChIKey is GDUPOTCODJXPBK-JTZWRRJCSA-N. The full InChI is InChI=1S/C53H52N8O9S/c1-7-35-13-12-14-38(25-35)57-49-40-27-43(44(67-23-21-65-6)28-41(40)54-31-55-49)68-24-22-66-19-10-8-9-11-20-69-46-29-45(70-60-46)47(33(2)3)51(63)61-30-39(62)26-42(61)50-58-52(64)53(5,59-50)37-17-15-36(16-18-37)48-34(4)56-32-71-48/h1,12-18,25,27-29,31-33,39,42,47,62H,19-24,26,30H2,2-6H3,(H,54,55,57)(H,58,59,64)/t39-,42-,47+,53+/m1/s1.
What are the key properties of (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one?
(4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one has a molecular weight of 977.11 g/mol, XLogP of 6.43, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2R,4R)-1-[(2S)-2-[3-[6-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethoxy]hexa-2,4-diynoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one is sourced from PubChem (CID 158226003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).