tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C46H44F2N6O11S3 — CID 167638316

IUPACtert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CN(c2nc[nH]c2C(C)=O)S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)c4scnc4C(=O)OC(C)(C)C)cc3F)c(F)c2)cc1
InChIInChI=1S/C46H44F2N6O11S3/c1-28(55)41-43(50-26-49-41)53(24-29-7-13-33(63-5)14-8-29)67(59,60)36-18-19-39(38(48)23-36)52-40(57)20-12-32(56)21-31-11-17-35(22-37(31)47)68(61,62)54(25-30-9-15-34(64-6)16-10-30)44-42(51-27-66-44)45(58)65-46(2,3)4/h7-20,22-23,26-27H,21,24-25H2,1-6H3,(H,49,50)(H,52,57)/b20-12+
InChIKeyOUJGUMHPJLFTMA-UDWIEESQSA-N
MW991.09 g/mol
LogP7.42
Rot. Bonds19

About tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 167638316) has the molecular formula C46H44F2N6O11S3 and a molecular weight of 991.09 g/mol. Its IUPAC name is tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID167638316
Molecular FormulaC46H44F2N6O11S3
Molecular Weight991.09 g/mol
Exact Mass990.22
IUPAC Nametert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CN(c2nc[nH]c2C(C)=O)S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)c4scnc4C(=O)OC(C)(C)C)cc3F)c(F)c2)cc1
InChIInChI=1S/C46H44F2N6O11S3/c1-28(55)41-43(50-26-49-41)53(24-29-7-13-33(63-5)14-8-29)67(59,60)36-18-19-39(38(48)23-36)52-40(57)20-12-32(56)21-31-11-17-35(22-37(31)47)68(61,62)54(25-30-9-15-34(64-6)16-10-30)44-42(51-27-66-44)45(58)65-46(2,3)4/h7-20,22-23,26-27H,21,24-25H2,1-6H3,(H,49,50)(H,52,57)/b20-12+
InChIKeyOUJGUMHPJLFTMA-UDWIEESQSA-N
XLogP7.42
TPSA224.33 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.09
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 167638316) is tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is COc1ccc(CN(c2nc[nH]c2C(C)=O)S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)Cc3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)c4scnc4C(=O)OC(C)(C)C)cc3F)c(F)c2)cc1.
What is the InChIKey of tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is OUJGUMHPJLFTMA-UDWIEESQSA-N. The full InChI is InChI=1S/C46H44F2N6O11S3/c1-28(55)41-43(50-26-49-41)53(24-29-7-13-33(63-5)14-8-29)67(59,60)36-18-19-39(38(48)23-36)52-40(57)20-12-32(56)21-31-11-17-35(22-37(31)47)68(61,62)54(25-30-9-15-34(64-6)16-10-30)44-42(51-27-66-44)45(58)65-46(2,3)4/h7-20,22-23,26-27H,21,24-25H2,1-6H3,(H,49,50)(H,52,57)/b20-12+.
What are the key properties of tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?
tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 991.09 g/mol, XLogP of 7.42, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167638316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).