2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

C43H51N15O6 — CID 155817513

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C43H51N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-48-31-22-29(39-45-25-46-51-39)24-34(62-5)36(31)55(42)12-8-9-13-56-37-30(47-43(56)50-41(61)33-20-27(4)53-58(33)7-2)21-28(38(44)59)23-35(37)64-16-10-11-54-14-17-63-18-15-54/h8-9,19-25H,6-7,10-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,50,61)(H,48,49,60)/b9-8+
InChIKeyRZBQZKAZIZWIRZ-CMDGGOBGSA-N
MW873.98 g/mol
LogP4.19
Rot. Bonds18

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (PubChem CID 155817513) has the molecular formula C43H51N15O6 and a molecular weight of 873.98 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
PubChem CID155817513
Molecular FormulaC43H51N15O6
Molecular Weight873.98 g/mol
Exact Mass873.41
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIInChI=1S/C43H51N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-48-31-22-29(39-45-25-46-51-39)24-34(62-5)36(31)55(42)12-8-9-13-56-37-30(47-43(56)50-41(61)33-20-27(4)53-58(33)7-2)21-28(38(44)59)23-35(37)64-16-10-11-54-14-17-63-18-15-54/h8-9,19-25H,6-7,10-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,50,61)(H,48,49,60)/b9-8+
InChIKeyRZBQZKAZIZWIRZ-CMDGGOBGSA-N
XLogP4.19
TPSA245.07 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide (CID 155817513) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
The InChIKey is RZBQZKAZIZWIRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C43H51N15O6/c1-6-57-32(19-26(3)52-57)40(60)49-42-48-31-22-29(39-45-25-46-51-39)24-34(62-5)36(31)55(42)12-8-9-13-56-37-30(47-43(56)50-41(61)33-20-27(4)53-58(33)7-2)21-28(38(44)59)23-35(37)64-16-10-11-54-14-17-63-18-15-54/h8-9,19-25H,6-7,10-18H2,1-5H3,(H2,44,59)(H,45,46,51)(H,47,50,61)(H,48,49,60)/b9-8+.
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide has a molecular weight of 873.98 g/mol, XLogP of 4.19, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 155817513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).