2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid

C29H20N6O5 — CID 135426923

IUPAC2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C29H20N6O5/c36-27(37)17-7-9-21-23(13-17)34-25(32-21)15-3-1-5-19(11-15)30-29(40)31-20-6-2-4-16(12-20)26-33-22-10-8-18(28(38)39)14-24(22)35-26/h1-14H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H2,30,31,40)
InChIKeyBBZNHGZMAUNPDV-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.81
Rot. Bonds6

About 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid

2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid (PubChem CID 135426923) has the molecular formula C29H20N6O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid
PubChem CID135426923
Molecular FormulaC29H20N6O5
Molecular Weight532.52 g/mol
Exact Mass532.15
IUPAC Name2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C29H20N6O5/c36-27(37)17-7-9-21-23(13-17)34-25(32-21)15-3-1-5-19(11-15)30-29(40)31-20-6-2-4-16(12-20)26-33-22-10-8-18(28(38)39)14-24(22)35-26/h1-14H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H2,30,31,40)
InChIKeyBBZNHGZMAUNPDV-UHFFFAOYSA-N
XLogP5.81
TPSA173.09 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid (CID 135426923) is 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid is O=C(Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1)Nc1cccc(-c2nc3cc(C(=O)O)ccc3[nH]2)c1.
What is the InChIKey of 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid?
The InChIKey is BBZNHGZMAUNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N6O5/c36-27(37)17-7-9-21-23(13-17)34-25(32-21)15-3-1-5-19(11-15)30-29(40)31-20-6-2-4-16(12-20)26-33-22-10-8-18(28(38)39)14-24(22)35-26/h1-14H,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H2,30,31,40).
What are the key properties of 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid?
2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 135426923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).