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-hydroxypropoxy)benzimidazole-5-carboxamide

C39H44N14O6 — CID 164612564

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-hydroxypropoxy)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(OCCCO)c21
InChIInChI=1S/C39H44N14O6/c1-6-52-28(15-22(3)48-52)36(56)45-38-44-27-18-25(35-41-21-42-47-35)20-30(58-5)32(27)50(38)11-8-9-12-51-33-26(17-24(34(40)55)19-31(33)59-14-10-13-54)43-39(51)46-37(57)29-16-23(4)49-53(29)7-2/h8-9,15-21,54H,6-7,10-14H2,1-5H3,(H2,40,55)(H,41,42,47)(H,43,46,57)(H,44,45,56)/b9-8+
InChIKeyYBOJXYUPGPWHIJ-CMDGGOBGSA-N
MW804.87 g/mol
LogP3.85
Rot. Bonds17

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-hydroxypropoxy)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-hydroxypropoxy)benzimidazole-5-carboxamide (PubChem CID 164612564) has the molecular formula C39H44N14O6 and a molecular weight of 804.87 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-hydroxypropoxy)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-hydroxypropoxy)benzimidazole-5-carboxamide
PubChem CID164612564
Molecular FormulaC39H44N14O6
Molecular Weight804.87 g/mol
Exact Mass804.36
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-hydroxypropoxy)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(OCCCO)c21
InChIInChI=1S/C39H44N14O6/c1-6-52-28(15-22(3)48-52)36(56)45-38-44-27-18-25(35-41-21-42-47-35)20-30(58-5)32(27)50(38)11-8-9-12-51-33-26(17-24(34(40)55)19-31(33)59-14-10-13-54)43-39(51)46-37(57)29-16-23(4)49-53(29)7-2/h8-9,15-21,54H,6-7,10-14H2,1-5H3,(H2,40,55)(H,41,42,47)(H,43,46,57)(H,44,45,56)/b9-8+
InChIKeyYBOJXYUPGPWHIJ-CMDGGOBGSA-N
XLogP3.85
TPSA252.83 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.87
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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-hydroxypropoxy)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxypropoxy)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-hydroxypropoxy)benzimidazole-5-carboxamide (CID 164612564) 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-hydroxypropoxy)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-hydroxypropoxy)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-hydroxypropoxy)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(OCCCO)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-hydroxypropoxy)benzimidazole-5-carboxamide?
The InChIKey is YBOJXYUPGPWHIJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C39H44N14O6/c1-6-52-28(15-22(3)48-52)36(56)45-38-44-27-18-25(35-41-21-42-47-35)20-30(58-5)32(27)50(38)11-8-9-12-51-33-26(17-24(34(40)55)19-31(33)59-14-10-13-54)43-39(51)46-37(57)29-16-23(4)49-53(29)7-2/h8-9,15-21,54H,6-7,10-14H2,1-5H3,(H2,40,55)(H,41,42,47)(H,43,46,57)(H,44,45,56)/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-hydroxypropoxy)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-hydroxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 804.87 g/mol, XLogP of 3.85, 17 rotatable bonds, 5 hydrogen bond donors, and 16 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-hydroxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 164612564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).