methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate

C52H47N5O3 — CID 176978632

IUPACmethyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate
SMILESCC#Cc1ccc2c(c1)nc(-c1ccccc1-c1ccc(CC(C)n3c(-c4ccccc4-c4ccc(C)c(C(=O)OC)c4)nc4cc(C(=O)NC)ccc43)cc1C)n2CC
InChIInChI=1S/C52H47N5O3/c1-8-14-35-21-25-47-45(29-35)54-49(56(47)9-2)43-18-13-11-16-41(43)39-24-20-36(27-33(39)4)28-34(5)57-48-26-23-38(51(58)53-6)31-46(48)55-50(57)42-17-12-10-15-40(42)37-22-19-32(3)44(30-37)52(59)60-7/h10-13,15-27,29-31,34H,9,28H2,1-7H3,(H,53,58)
InChIKeyXWHFKNXYMQDTBK-UHFFFAOYSA-N
MW789.98 g/mol
LogP11.01
Rot. Bonds10

About methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate

methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate (PubChem CID 176978632) has the molecular formula C52H47N5O3 and a molecular weight of 789.98 g/mol. Its IUPAC name is methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate
PubChem CID176978632
Molecular FormulaC52H47N5O3
Molecular Weight789.98 g/mol
Exact Mass789.37
IUPAC Namemethyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate
SMILESCC#Cc1ccc2c(c1)nc(-c1ccccc1-c1ccc(CC(C)n3c(-c4ccccc4-c4ccc(C)c(C(=O)OC)c4)nc4cc(C(=O)NC)ccc43)cc1C)n2CC
InChIInChI=1S/C52H47N5O3/c1-8-14-35-21-25-47-45(29-35)54-49(56(47)9-2)43-18-13-11-16-41(43)39-24-20-36(27-33(39)4)28-34(5)57-48-26-23-38(51(58)53-6)31-46(48)55-50(57)42-17-12-10-15-40(42)37-22-19-32(3)44(30-37)52(59)60-7/h10-13,15-27,29-31,34H,9,28H2,1-7H3,(H,53,58)
InChIKeyXWHFKNXYMQDTBK-UHFFFAOYSA-N
XLogP11.01
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate with MolForge

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Related Compounds

2-[2-(2,4-dimethylphenyl)phenyl]-1-ethyl-N-methylbenzimidazole-5-carboxamide
CID 122371996
2-[2-(2,4-dimethylphenyl)phenyl]-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
CID 176978642
2-[2-(2,4-dimethylphenyl)phenyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 176978825
4-[[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 176978645
2-[2-(2,4-dimethylphenyl)phenyl]-1-[3-[4-[2-[1-ethyl-5-[(4-hydroxycyclohexyl)-methylcarbamoyl]benzimidazol-2-yl]phenyl]-3-methylphenyl]propyl]-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzimidazole-5-carboxamide
CID 176978684
2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide
CID 176978743
3-[2-[2-(2,4-dimethylphenyl)phenyl]-1-ethylbenzimidazol-5-yl]-5-methyl-1,2,4-thiadiazole
CID 176978694
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
2-[2-(2,4-dimethylphenyl)phenyl]-1-ethyl-5-(2H-tetrazol-5-yl)benzimidazole
CID 176978800
methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
CID 4915435
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate (CID 176978632) is methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate is CC#Cc1ccc2c(c1)nc(-c1ccccc1-c1ccc(CC(C)n3c(-c4ccccc4-c4ccc(C)c(C(=O)OC)c4)nc4cc(C(=O)NC)ccc43)cc1C)n2CC.
What is the InChIKey of methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate?
The InChIKey is XWHFKNXYMQDTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N5O3/c1-8-14-35-21-25-47-45(29-35)54-49(56(47)9-2)43-18-13-11-16-41(43)39-24-20-36(27-33(39)4)28-34(5)57-48-26-23-38(51(58)53-6)31-46(48)55-50(57)42-17-12-10-15-40(42)37-22-19-32(3)44(30-37)52(59)60-7/h10-13,15-27,29-31,34H,9,28H2,1-7H3,(H,53,58).
What are the key properties of methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate?
methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate has a molecular weight of 789.98 g/mol, XLogP of 11.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[1-[1-[4-[2-(1-ethyl-5-prop-1-ynylbenzimidazol-2-yl)phenyl]-3-methylphenyl]propan-2-yl]-5-(methylcarbamoyl)benzimidazol-2-yl]phenyl]-2-methylbenzoate is sourced from PubChem (CID 176978632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).