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

C44H51N13O7 — CID 166055672

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21
InChIInChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
InChIKeyFFHNIZGXZIQOQX-CMDGGOBGSA-N
MW873.98 g/mol
LogP4.55
Rot. Bonds17

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

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 166055672) has the molecular formula C44H51N13O7 and a molecular weight of 873.98 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID166055672
Molecular FormulaC44H51N13O7
Molecular Weight873.98 g/mol
Exact Mass873.40
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21
InChIInChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
InChIKeyFFHNIZGXZIQOQX-CMDGGOBGSA-N
XLogP4.55
TPSA250.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (CID 166055672) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is FFHNIZGXZIQOQX-CMDGGOBGSA-N. The full InChI is InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 873.98 g/mol, XLogP of 4.55, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 166055672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).