3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid

C21H32N8O4 — CID 159916614

About 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid

3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid (PubChem CID 159916614) has the molecular formula C21H32N8O4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid
• PubChem CID: 159916614
• Molecular Formula: C21H32N8O4
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.25
• IUPAC Name: 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid
• SMILES: Cc1cccc2c1n(CC(C)(C)N)c(=O)n2C(=O)N[C@H](c1nnn(C)n1)C(C)(C)C.O=CO
• InChI: InChI=1S/C20H30N8O2.CH2O2/c1-12-9-8-10-13-14(12)27(11-20(5,6)21)18(30)28(13)17(29)22-15(19(2,3)4)16-23-25-26(7)24-16;2-1-3/h8-10,15H,11,21H2,1-7H3,(H,22,29);1H,(H,2,3)/t15-;/m1./s1
• InChIKey: NXWBIWSYXCNFMX-XFULWGLBSA-N
• XLogP: 1.42
• TPSA: 162.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid?

The IUPAC name of 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid (CID 159916614) is 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid.

What is the SMILES notation for 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid?

The canonical SMILES for 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid is Cc1cccc2c1n(CC(C)(C)N)c(=O)n2C(=O)N[C@H](c1nnn(C)n1)C(C)(C)C.O=CO.

What is the InChIKey of 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid?

The InChIKey is NXWBIWSYXCNFMX-XFULWGLBSA-N. The full InChI is InChI=1S/C20H30N8O2.CH2O2/c1-12-9-8-10-13-14(12)27(11-20(5,6)21)18(30)28(13)17(29)22-15(19(2,3)4)16-23-25-26(7)24-16;2-1-3/h8-10,15H,11,21H2,1-7H3,(H,22,29);1H,(H,2,3)/t15-;/m1./s1.

What are the key properties of 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid?

3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid has a molecular weight of 460.54 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-methylpropyl)-N-[(1S)-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propyl]-4-methyl-2-oxobenzimidazole-1-carboxamide;formic acid is sourced from PubChem (CID 159916614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).