1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane

C50H68N16O6 — CID 178003926

IUPAC1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
SMILESCC.[H]/N=C(\N)N(C/C=C/COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12)CCC1CCN(C)CC1
InChIInChI=1S/C48H62N16O6.C2H6/c1-7-63-36(23-29(3)57-63)44(67)55-47-53-34-25-32(42(49)65)27-38(69-6)40(34)61(47)17-9-10-18-62-41-35(54-48(62)56-45(68)37-24-30(4)58-64(37)8-2)26-33(43(50)66)28-39(41)70-22-12-11-16-60(46(51)52)21-15-31-13-19-59(5)20-14-31;1-2/h9-12,23-28,31H,7-8,13-22H2,1-6H3,(H2,49,65)(H2,50,66)(H3,51,52)(H,53,55,67)(H,54,56,68);1-2H3/b10-9+,12-11+;
InChIKeyMSNDTMYNRDXRFB-HUXVBFKTSA-N
MW989.20 g/mol
LogP5.29
Rot. Bonds21

About 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane

1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane (PubChem CID 178003926) has the molecular formula C50H68N16O6 and a molecular weight of 989.20 g/mol. Its IUPAC name is 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound Name1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
PubChem CID178003926
Molecular FormulaC50H68N16O6
Molecular Weight989.20 g/mol
Exact Mass988.55
IUPAC Name1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
SMILESCC.[H]/N=C(\N)N(C/C=C/COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12)CCC1CCN(C)CC1
InChIInChI=1S/C48H62N16O6.C2H6/c1-7-63-36(23-29(3)57-63)44(67)55-47-53-34-25-32(42(49)65)27-38(69-6)40(34)61(47)17-9-10-18-62-41-35(54-48(62)56-45(68)37-24-30(4)58-64(37)8-2)26-33(43(50)66)28-39(41)70-22-12-11-16-60(46(51)52)21-15-31-13-19-59(5)20-14-31;1-2/h9-12,23-28,31H,7-8,13-22H2,1-6H3,(H2,49,65)(H2,50,66)(H3,51,52)(H,53,55,67)(H,54,56,68);1-2H3/b10-9+,12-11+;
InChIKeyMSNDTMYNRDXRFB-HUXVBFKTSA-N
XLogP5.29
TPSA290.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.20
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane with MolForge

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Related Compounds

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperazin-1-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003896
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperidin-4-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561474
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-(1-piperidin-1-ylsulfonylpiperidin-4-yl)but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 174086354
1-[(E)-4-[7-[2-(azetidin-3-yl)ethoxy]-5-carbamoyl-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 164587876
1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 178003866
1-[(E)-4-[5-carbamoyl-2-[[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]amino]-7-(3-piperidin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167387141
1-[(E)-4-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-(methylamino)benzimidazole-5-carboxamide
CID 167472572
methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 168843704
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175827805
tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate
CID 168843654
1-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171561431
2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[(4-methylpiperazine-1-carbonyl)amino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 178003604

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The IUPAC name of 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane (CID 178003926) is 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane.
What is the SMILES notation for 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The canonical SMILES for 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane is CC.[H]/N=C(\N)N(C/C=C/COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OC)c43)c12)CCC1CCN(C)CC1.
What is the InChIKey of 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
The InChIKey is MSNDTMYNRDXRFB-HUXVBFKTSA-N. The full InChI is InChI=1S/C48H62N16O6.C2H6/c1-7-63-36(23-29(3)57-63)44(67)55-47-53-34-25-32(42(49)65)27-38(69-6)40(34)61(47)17-9-10-18-62-41-35(54-48(62)56-45(68)37-24-30(4)58-64(37)8-2)26-33(43(50)66)28-39(41)70-22-12-11-16-60(46(51)52)21-15-31-13-19-59(5)20-14-31;1-2/h9-12,23-28,31H,7-8,13-22H2,1-6H3,(H2,49,65)(H2,50,66)(H3,51,52)(H,53,55,67)(H,54,56,68);1-2H3/b10-9+,12-11+;.
What are the key properties of 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane?
1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane has a molecular weight of 989.20 g/mol, XLogP of 5.29, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[7-[(E)-4-[carbamimidoyl-[2-(1-methylpiperidin-4-yl)ethyl]amino]but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 178003926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).