4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide

C51H55N7O7S — CID 59951200

IUPAC4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNC(=O)CCCCC5SCC6NC(=O)NC65)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C51H55N7O7S/c1-4-65-37-24-20-32(21-25-37)46(40-27-26-38(63-2)30-43(40)64-3)55-50(61)35-18-22-36(23-19-35)58-42-11-6-5-10-39(42)47(57-58)33-14-16-34(17-15-33)49(60)53-29-9-28-52-45(59)13-8-7-12-44-48-41(31-66-44)54-51(62)56-48/h5-6,10-11,14-27,30,41,44,46,48H,4,7-9,12-13,28-29,31H2,1-3H3,(H,52,59)(H,53,60)(H,55,61)(H2,54,56,62)
InChIKeySJRHVHHZMPUNJM-UHFFFAOYSA-N
MW910.11 g/mol
LogP7.59
Rot. Bonds20

About 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide

4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide (PubChem CID 59951200) has the molecular formula C51H55N7O7S and a molecular weight of 910.11 g/mol. Its IUPAC name is 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
PubChem CID59951200
Molecular FormulaC51H55N7O7S
Molecular Weight910.11 g/mol
Exact Mass909.39
IUPAC Name4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNC(=O)CCCCC5SCC6NC(=O)NC65)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C51H55N7O7S/c1-4-65-37-24-20-32(21-25-37)46(40-27-26-38(63-2)30-43(40)64-3)55-50(61)35-18-22-36(23-19-35)58-42-11-6-5-10-39(42)47(57-58)33-14-16-34(17-15-33)49(60)53-29-9-28-52-45(59)13-8-7-12-44-48-41(31-66-44)54-51(62)56-48/h5-6,10-11,14-27,30,41,44,46,48H,4,7-9,12-13,28-29,31H2,1-3H3,(H,52,59)(H,53,60)(H,55,61)(H2,54,56,62)
InChIKeySJRHVHHZMPUNJM-UHFFFAOYSA-N
XLogP7.59
TPSA173.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.11
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide with MolForge

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Related Compounds

Prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
CID 59951203
4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide
CID 59951204
prop-2-enyl 4-[1-[4-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
CID 91114923
N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
CID 91462687
prop-2-enyl 4-[1-[4-[3-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
CID 9810106

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?
The IUPAC name of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide (CID 59951200) is 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide.
What is the SMILES notation for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?
The canonical SMILES for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide is CCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNC(=O)CCCCC5SCC6NC(=O)NC65)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?
The InChIKey is SJRHVHHZMPUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N7O7S/c1-4-65-37-24-20-32(21-25-37)46(40-27-26-38(63-2)30-43(40)64-3)55-50(61)35-18-22-36(23-19-35)58-42-11-6-5-10-39(42)47(57-58)33-14-16-34(17-15-33)49(60)53-29-9-28-52-45(59)13-8-7-12-44-48-41(31-66-44)54-51(62)56-48/h5-6,10-11,14-27,30,41,44,46,48H,4,7-9,12-13,28-29,31H2,1-3H3,(H,52,59)(H,53,60)(H,55,61)(H2,54,56,62).
What are the key properties of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide?
4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide has a molecular weight of 910.11 g/mol, XLogP of 7.59, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide is sourced from PubChem (CID 59951200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).