N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

C36H38N10O9 — CID 155786959

IUPACN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3nc(C)oc3C)n(C/C=C/Cn3c(NC(=O)c4nc(C)oc4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C36H38N10O9/c1-17-27(39-19(3)54-17)33(50)43-35-41-23-13-21(31(37)48)15-25(52-5)29(23)45(35)9-6-7-10-46-30-24(14-22(32(38)49)16-26(30)53-12-8-11-47)42-36(46)44-34(51)28-18(2)55-20(4)40-28/h6-7,13-16,47H,8-12H2,1-5H3,(H2,37,48)(H2,38,49)(H,41,43,50)(H,42,44,51)/b7-6+
InChIKeyMIAUAQCNAIFKNZ-VOTSOKGWSA-N
MW754.76 g/mol
LogP3.32
Rot. Bonds15

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 155786959) has the molecular formula C36H38N10O9 and a molecular weight of 754.76 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
PubChem CID155786959
Molecular FormulaC36H38N10O9
Molecular Weight754.76 g/mol
Exact Mass754.28
IUPAC NameN-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C(N)=O)cc2nc(NC(=O)c3nc(C)oc3C)n(C/C=C/Cn3c(NC(=O)c4nc(C)oc4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12
InChIInChI=1S/C36H38N10O9/c1-17-27(39-19(3)54-17)33(50)43-35-41-23-13-21(31(37)48)15-25(52-5)29(23)45(35)9-6-7-10-46-30-24(14-22(32(38)49)16-26(30)53-12-8-11-47)42-36(46)44-34(51)28-18(2)55-20(4)40-28/h6-7,13-16,47H,8-12H2,1-5H3,(H2,37,48)(H2,38,49)(H,41,43,50)(H,42,44,51)/b7-6+
InChIKeyMIAUAQCNAIFKNZ-VOTSOKGWSA-N
XLogP3.32
TPSA270.77 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.76
LogP ≤ 53.32
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 N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (CID 155786959) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3nc(C)oc3C)n(C/C=C/Cn3c(NC(=O)c4nc(C)oc4C)nc4cc(C(N)=O)cc(OCCCO)c43)c12.
What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is MIAUAQCNAIFKNZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H38N10O9/c1-17-27(39-19(3)54-17)33(50)43-35-41-23-13-21(31(37)48)15-25(52-5)29(23)45(35)9-6-7-10-46-30-24(14-22(32(38)49)16-26(30)53-12-8-11-47)42-36(46)44-34(51)28-18(2)55-20(4)40-28/h6-7,13-16,47H,8-12H2,1-5H3,(H2,37,48)(H2,38,49)(H,41,43,50)(H,42,44,51)/b7-6+.
What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 754.76 g/mol, XLogP of 3.32, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).