3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C24H20N4O5 — CID 67354761

IUPAC3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Cc3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C24H20N4O5/c29-23(12-16-5-4-8-19(11-16)28(32)33)26-18-9-10-20-22(13-18)27(15-25-20)21(14-24(30)31)17-6-2-1-3-7-17/h1-11,13,15,21H,12,14H2,(H,26,29)(H,30,31)
InChIKeySKBWZFJNUSACEB-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.19
Rot. Bonds8

About 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67354761) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67354761
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Cc3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C24H20N4O5/c29-23(12-16-5-4-8-19(11-16)28(32)33)26-18-9-10-20-22(13-18)27(15-25-20)21(14-24(30)31)17-6-2-1-3-7-17/h1-11,13,15,21H,12,14H2,(H,26,29)(H,30,31)
InChIKeySKBWZFJNUSACEB-UHFFFAOYSA-N
XLogP4.19
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 87366798
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[5-[[2-(4-methoxyphenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353897
ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
CID 58653684
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352708
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
3-[6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69388559
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid
CID 69388173

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 67354761) is 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)Cc3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is SKBWZFJNUSACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c29-23(12-16-5-4-8-19(11-16)28(32)33)26-18-9-10-20-22(13-18)27(15-25-20)21(14-24(30)31)17-6-2-1-3-7-17/h1-11,13,15,21H,12,14H2,(H,26,29)(H,30,31).
What are the key properties of 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 444.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67354761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).