N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C34H28F6N10O7S2 — CID 155787027

IUPACN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C(F)(F)F)s3)n(C/C=C/Cn3c(NC(=O)c4cnc(C(F)(F)F)s4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C34H28F6N10O7S2/c1-56-19-11-15(25(41)52)9-17-23(19)49(31(45-17)47-27(54)21-13-43-29(58-21)33(35,36)37)5-2-3-6-50-24-18(10-16(26(42)53)12-20(24)57-8-4-7-51)46-32(50)48-28(55)22-14-44-30(59-22)34(38,39)40/h2-3,9-14,51H,4-8H2,1H3,(H2,41,52)(H2,42,53)(H,45,47,54)(H,46,48,55)/b3-2+
InChIKeyXEIBXWROYIEDHG-NSCUHMNNSA-N
MW866.78 g/mol
LogP5.07
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 155787027) has the molecular formula C34H28F6N10O7S2 and a molecular weight of 866.78 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID155787027
Molecular FormulaC34H28F6N10O7S2
Molecular Weight866.78 g/mol
Exact Mass866.15
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C(F)(F)F)s3)n(C/C=C/Cn3c(NC(=O)c4cnc(C(F)(F)F)s4)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C34H28F6N10O7S2/c1-56-19-11-15(25(41)52)9-17-23(19)49(31(45-17)47-27(54)21-13-43-29(58-21)33(35,36)37)5-2-3-6-50-24-18(10-16(26(42)53)12-20(24)57-8-4-7-51)46-32(50)48-28(55)22-14-44-30(59-22)34(38,39)40/h2-3,9-14,51H,4-8H2,1H3,(H2,41,52)(H2,42,53)(H,45,47,54)(H,46,48,55)/b3-2+
InChIKeyXEIBXWROYIEDHG-NSCUHMNNSA-N
XLogP5.07
TPSA244.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.78
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 155787027) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C(F)(F)F)s3)n(C/C=C/Cn3c(NC(=O)c4cnc(C(F)(F)F)s4)nc4cc(C(N)=O)cc(OCCCO)c43)c12.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XEIBXWROYIEDHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H28F6N10O7S2/c1-56-19-11-15(25(41)52)9-17-23(19)49(31(45-17)47-27(54)21-13-43-29(58-21)33(35,36)37)5-2-3-6-50-24-18(10-16(26(42)53)12-20(24)57-8-4-7-51)46-32(50)48-28(55)22-14-44-30(59-22)34(38,39)40/h2-3,9-14,51H,4-8H2,1H3,(H2,41,52)(H2,42,53)(H,45,47,54)(H,46,48,55)/b3-2+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 866.78 g/mol, XLogP of 5.07, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-(3-hydroxypropoxy)-2-[[2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155787027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).