2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C20H20N5O7P — CID 500972

About 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500972) has the molecular formula C20H20N5O7P and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
• PubChem CID: 500972
• Molecular Formula: C20H20N5O7P
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
• SMILES: Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
• InChI: InChI=1S/C20H20N5O7P/c1-25-16-6-10(19(27)24-15(20(28)29)9-33(30,31)32)2-4-13(16)23-18(25)8-17-21-12-5-3-11(26)7-14(12)22-17/h2-7,15,26H,8-9H2,1H3,(H,21,22)(H,24,27)(H,28,29)(H2,30,31,32)
• InChIKey: HGTFAIYZZVFMNW-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 190.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The IUPAC name of 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500972) is 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

What is the SMILES notation for 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The canonical SMILES for 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.

What is the InChIKey of 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

The InChIKey is HGTFAIYZZVFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O7P/c1-25-16-6-10(19(27)24-15(20(28)29)9-33(30,31)32)2-4-13(16)23-18(25)8-17-21-12-5-3-11(26)7-14(12)22-17/h2-7,15,26H,8-9H2,1H3,(H,21,22)(H,24,27)(H,28,29)(H2,30,31,32).

What are the key properties of 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?

2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 473.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).