N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide

C48H47N9O2 — CID 154681684

IUPACN-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide
SMILESCc1ccc(C)c(-c2cnc(NC(=O)c3cccc(Cn4ccc(Cc5cc(C)c(-c6cnc(NC(=O)c7cccc(Cn8cccc8)c7)n6C)cc5C)n4)c3)n2C)c1
InChIInChI=1S/C48H47N9O2/c1-31-15-16-32(2)41(21-31)43-27-49-47(54(43)5)52-46(59)38-14-10-12-36(25-38)30-57-20-17-40(53-57)26-39-22-34(4)42(23-33(39)3)44-28-50-48(55(44)6)51-45(58)37-13-9-11-35(24-37)29-56-18-7-8-19-56/h7-25,27-28H,26,29-30H2,1-6H3,(H,49,52,59)(H,50,51,58)
InChIKeyHCROVOCYVQXGOA-UHFFFAOYSA-N
MW781.97 g/mol
LogP8.91
Rot. Bonds12

About N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide

N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide (PubChem CID 154681684) has the molecular formula C48H47N9O2 and a molecular weight of 781.97 g/mol. Its IUPAC name is N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide
PubChem CID154681684
Molecular FormulaC48H47N9O2
Molecular Weight781.97 g/mol
Exact Mass781.39
IUPAC NameN-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide
SMILESCc1ccc(C)c(-c2cnc(NC(=O)c3cccc(Cn4ccc(Cc5cc(C)c(-c6cnc(NC(=O)c7cccc(Cn8cccc8)c7)n6C)cc5C)n4)c3)n2C)c1
InChIInChI=1S/C48H47N9O2/c1-31-15-16-32(2)41(21-31)43-27-49-47(54(43)5)52-46(59)38-14-10-12-36(25-38)30-57-20-17-40(53-57)26-39-22-34(4)42(23-33(39)3)44-28-50-48(55(44)6)51-45(58)37-13-9-11-35(24-37)29-56-18-7-8-19-56/h7-25,27-28H,26,29-30H2,1-6H3,(H,49,52,59)(H,50,51,58)
InChIKeyHCROVOCYVQXGOA-UHFFFAOYSA-N
XLogP8.91
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.97
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide?
The IUPAC name of N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide (CID 154681684) is N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide?
The canonical SMILES for N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide is Cc1ccc(C)c(-c2cnc(NC(=O)c3cccc(Cn4ccc(Cc5cc(C)c(-c6cnc(NC(=O)c7cccc(Cn8cccc8)c7)n6C)cc5C)n4)c3)n2C)c1.
What is the InChIKey of N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide?
The InChIKey is HCROVOCYVQXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N9O2/c1-31-15-16-32(2)41(21-31)43-27-49-47(54(43)5)52-46(59)38-14-10-12-36(25-38)30-57-20-17-40(53-57)26-39-22-34(4)42(23-33(39)3)44-28-50-48(55(44)6)51-45(58)37-13-9-11-35(24-37)29-56-18-7-8-19-56/h7-25,27-28H,26,29-30H2,1-6H3,(H,49,52,59)(H,50,51,58).
What are the key properties of N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide?
N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide has a molecular weight of 781.97 g/mol, XLogP of 8.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[1-[[3-[[5-(2,5-dimethylphenyl)-1-methylimidazol-2-yl]carbamoyl]phenyl]methyl]pyrazol-3-yl]methyl]-2,5-dimethylphenyl]-1-methylimidazol-2-yl]-3-(pyrrol-1-ylmethyl)benzamide is sourced from PubChem (CID 154681684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).