2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C24H28N5O6P — CID 500990

About 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500990) has the molecular formula C24H28N5O6P and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
• PubChem CID: 500990
• Molecular Formula: C24H28N5O6P
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
• SMILES: CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
• InChI: InChI=1S/C24H28N5O6P/c1-24(2,3)13-29-19-10-14(22(30)28-18(23(31)32)12-36(33,34)35)8-9-17(19)27-21(29)11-20-25-15-6-4-5-7-16(15)26-20/h4-10,18H,11-13H2,1-3H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)
• InChIKey: NTTQHPYEMYJKMD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 170.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500990) is 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.

What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The InChIKey is NTTQHPYEMYJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N5O6P/c1-24(2,3)13-29-19-10-14(22(30)28-18(23(31)32)12-36(33,34)35)8-9-17(19)27-21(29)11-20-25-15-6-4-5-7-16(15)26-20/h4-10,18H,11-13H2,1-3H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35).

What are the key properties of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 513.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-(2,2-dimethylpropyl)benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).