1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C36H40N12O7 — CID 155786967

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)n3C)n(C/C=C/Cn3c(NC(=O)c4cnc(C)n4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C36H40N12O7/c1-19-39-17-25(45(19)3)33(52)43-35-41-23-13-21(31(37)50)15-27(54-5)29(23)47(35)9-6-7-10-48-30-24(14-22(32(38)51)16-28(30)55-12-8-11-49)42-36(48)44-34(53)26-18-40-20(2)46(26)4/h6-7,13-18,49H,8-12H2,1-5H3,(H2,37,50)(H2,38,51)(H,41,43,52)(H,42,44,53)/b7-6+
InChIKeyQJWTUKRYSYVNJP-VOTSOKGWSA-N
MW752.79 g/mol
LogP2.20
Rot. Bonds15

About 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 155786967) has the molecular formula C36H40N12O7 and a molecular weight of 752.79 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
PubChem CID155786967
Molecular FormulaC36H40N12O7
Molecular Weight752.79 g/mol
Exact Mass752.31
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)n3C)n(C/C=C/Cn3c(NC(=O)c4cnc(C)n4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C36H40N12O7/c1-19-39-17-25(45(19)3)33(52)43-35-41-23-13-21(31(37)50)15-27(54-5)29(23)47(35)9-6-7-10-48-30-24(14-22(32(38)51)16-28(30)55-12-8-11-49)42-36(48)44-34(53)26-18-40-20(2)46(26)4/h6-7,13-18,49H,8-12H2,1-5H3,(H2,37,50)(H2,38,51)(H,41,43,52)(H,42,44,53)/b7-6+
InChIKeyQJWTUKRYSYVNJP-VOTSOKGWSA-N
XLogP2.20
TPSA254.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.79
LogP ≤ 52.20
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 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 155786967) is 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cnc(C)n3C)n(C/C=C/Cn3c(NC(=O)c4cnc(C)n4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
The InChIKey is QJWTUKRYSYVNJP-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H40N12O7/c1-19-39-17-25(45(19)3)33(52)43-35-41-23-13-21(31(37)50)15-27(54-5)29(23)47(35)9-6-7-10-48-30-24(14-22(32(38)51)16-28(30)55-12-8-11-49)42-36(48)44-34(53)26-18-40-20(2)46(26)4/h6-7,13-18,49H,8-12H2,1-5H3,(H2,37,50)(H2,38,51)(H,41,43,52)(H,42,44,53)/b7-6+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 752.79 g/mol, XLogP of 2.20, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 155786967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).