2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid

C21H21N7O4 — CID 91373890

IUPAC2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid
SMILES[H]/N=C(/CCn1c(Cn2nnc3ccccc32)nc2ccccc21)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H21N7O4/c22-18(26(12-20(29)30)13-21(31)32)9-10-27-16-7-3-1-5-14(16)23-19(27)11-28-17-8-4-2-6-15(17)24-25-28/h1-8,22H,9-13H2,(H,29,30)(H,31,32)/b22-18-
InChIKeyZIMXEIHACGETKI-PYCFMQQDSA-N
MW435.44 g/mol
LogP1.67
Rot. Bonds9

About 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid

2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid (PubChem CID 91373890) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid
PubChem CID91373890
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid
SMILES[H]/N=C(/CCn1c(Cn2nnc3ccccc32)nc2ccccc21)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H21N7O4/c22-18(26(12-20(29)30)13-21(31)32)9-10-27-16-7-3-1-5-14(16)23-19(27)11-28-17-8-4-2-6-15(17)24-25-28/h1-8,22H,9-13H2,(H,29,30)(H,31,32)/b22-18-
InChIKeyZIMXEIHACGETKI-PYCFMQQDSA-N
XLogP1.67
TPSA150.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[[1-(2-methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272017
2-[2-(benzotriazol-1-ylmethyl)-5,6-dimethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 6481612
3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
CID 82310964
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
CID 6481610
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 6481608
2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid (CID 91373890) is 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid is [H]/N=C(/CCn1c(Cn2nnc3ccccc32)nc2ccccc21)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid?
The InChIKey is ZIMXEIHACGETKI-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H21N7O4/c22-18(26(12-20(29)30)13-21(31)32)9-10-27-16-7-3-1-5-14(16)23-19(27)11-28-17-8-4-2-6-15(17)24-25-28/h1-8,22H,9-13H2,(H,29,30)(H,31,32)/b22-18-.
What are the key properties of 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid?
2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 435.44 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 91373890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).