3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C23H17N5O7 — CID 87366798

IUPAC3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C23H17N5O7/c29-22(30)12-20(14-4-2-1-3-5-14)26-13-24-19-7-6-16(10-21(19)26)25-23(31)15-8-17(27(32)33)11-18(9-15)28(34)35/h1-11,13,20H,12H2,(H,25,31)(H,29,30)
InChIKeyXSPOPGONRINDAK-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.17
Rot. Bonds8

About 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 87366798) has the molecular formula C23H17N5O7 and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID87366798
Molecular FormulaC23H17N5O7
Molecular Weight475.42 g/mol
Exact Mass475.11
IUPAC Name3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C23H17N5O7/c29-22(30)12-20(14-4-2-1-3-5-14)26-13-24-19-7-6-16(10-21(19)26)25-23(31)15-8-17(27(32)33)11-18(9-15)28(34)35/h1-11,13,20H,12H2,(H,25,31)(H,29,30)
InChIKeyXSPOPGONRINDAK-UHFFFAOYSA-N
XLogP4.17
TPSA170.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 87366798) is 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is XSPOPGONRINDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O7/c29-22(30)12-20(14-4-2-1-3-5-14)26-13-24-19-7-6-16(10-21(19)26)25-23(31)15-8-17(27(32)33)11-18(9-15)28(34)35/h1-11,13,20H,12H2,(H,25,31)(H,29,30).
What are the key properties of 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 475.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 87366798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).