N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide

C27H26BrN5O3 — CID 58742866

IUPACN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCC(C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)c1ccccc1
InChIInChI=1S/C27H26BrN5O3/c1-17(18-6-4-3-5-7-18)26(36)32(2)21-12-13-23-22(16-21)30-27(33(23)15-14-24(29)34)31-25(35)19-8-10-20(28)11-9-19/h3-13,16-17H,14-15H2,1-2H3,(H2,29,34)(H,30,31,35)
InChIKeyRVNXMMPUJYPUBU-UHFFFAOYSA-N
MW548.44 g/mol
LogP4.69
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide

N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide (PubChem CID 58742866) has the molecular formula C27H26BrN5O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
PubChem CID58742866
Molecular FormulaC27H26BrN5O3
Molecular Weight548.44 g/mol
Exact Mass547.12
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
SMILESCC(C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)c1ccccc1
InChIInChI=1S/C27H26BrN5O3/c1-17(18-6-4-3-5-7-18)26(36)32(2)21-12-13-23-22(16-21)30-27(33(23)15-14-24(29)34)31-25(35)19-8-10-20(28)11-9-19/h3-13,16-17H,14-15H2,1-2H3,(H2,29,34)(H,30,31,35)
InChIKeyRVNXMMPUJYPUBU-UHFFFAOYSA-N
XLogP4.69
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 58742931
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
CID 25190548
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
CID 25190558
N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
CID 142860871
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-piperazin-1-ylthiophene-2-carboxamide
CID 25190538
N-[1-(3-amino-3-oxopropyl)-5-(methylamino)benzimidazol-2-yl]-4-cyanobenzamide
CID 44588584
N-[1-(3-amino-3-oxopropyl)-5-[[hydroxy(phenyl)methyl]-methylamino]benzimidazol-2-yl]-5-(2-amino-4-pyridinyl)thiophene-2-carboxamide
CID 143094393
N-[1-(3-amino-3-oxopropyl)-5-[cyclopentanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742868
N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide
CID 11190668

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide (CID 58742866) is N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide is CC(C(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)c1ccccc1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
The InChIKey is RVNXMMPUJYPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O3/c1-17(18-6-4-3-5-7-18)26(36)32(2)21-12-13-23-22(16-21)30-27(33(23)15-14-24(29)34)31-25(35)19-8-10-20(28)11-9-19/h3-13,16-17H,14-15H2,1-2H3,(H2,29,34)(H,30,31,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide has a molecular weight of 548.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide is sourced from PubChem (CID 58742866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).