2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid

C33H25N7O4 — CID 66940931

About 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid

2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid (PubChem CID 66940931) has the molecular formula C33H25N7O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid
• PubChem CID: 66940931
• Molecular Formula: C33H25N7O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid
• SMILES: NC(=O)C(C(=O)Nc1nc2ccccc2[nH]1)(c1ccccc1)C1(c2cc3ccccc3cn2)Nc2cccc(C(=O)O)c2N1
• InChI: InChI=1S/C33H25N7O4/c34-29(43)32(21-11-2-1-3-12-21,30(44)38-31-36-23-14-6-7-15-24(23)37-31)33(26-17-19-9-4-5-10-20(19)18-35-26)39-25-16-8-13-22(28(41)42)27(25)40-33/h1-18,39-40H,(H2,34,43)(H,41,42)(H2,36,37,38,44)
• InChIKey: AFVPVAJGLOKYKT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 175.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid?

The IUPAC name of 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid (CID 66940931) is 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid?

The canonical SMILES for 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid is NC(=O)C(C(=O)Nc1nc2ccccc2[nH]1)(c1ccccc1)C1(c2cc3ccccc3cn2)Nc2cccc(C(=O)O)c2N1.

What is the InChIKey of 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid?

The InChIKey is AFVPVAJGLOKYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O4/c34-29(43)32(21-11-2-1-3-12-21,30(44)38-31-36-23-14-6-7-15-24(23)37-31)33(26-17-19-9-4-5-10-20(19)18-35-26)39-25-16-8-13-22(28(41)42)27(25)40-33/h1-18,39-40H,(H2,34,43)(H,41,42)(H2,36,37,38,44).

What are the key properties of 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid?

2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid has a molecular weight of 583.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid is sourced from PubChem (CID 66940931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).