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

C20H19FN5O6P — CID 500961

IUPAC2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H19FN5O6P/c1-26-16-6-10(19(27)25-15(20(28)29)9-33(30,31)32)2-4-13(16)24-18(26)8-17-22-12-5-3-11(21)7-14(12)23-17/h2-7,15H,8-9H2,1H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyMONOMEPHEGXJGU-UHFFFAOYSA-N
MW475.37 g/mol
LogP1.54
Rot. Bonds7

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

2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500961) has the molecular formula C20H19FN5O6P and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500961
Molecular FormulaC20H19FN5O6P
Molecular Weight475.37 g/mol
Exact Mass475.11
IUPAC Name2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H19FN5O6P/c1-26-16-6-10(19(27)25-15(20(28)29)9-33(30,31)32)2-4-13(16)24-18(26)8-17-22-12-5-3-11(21)7-14(12)23-17/h2-7,15H,8-9H2,1H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyMONOMEPHEGXJGU-UHFFFAOYSA-N
XLogP1.54
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500961) is 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is MONOMEPHEGXJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN5O6P/c1-26-16-6-10(19(27)25-15(20(28)29)9-33(30,31)32)2-4-13(16)24-18(26)8-17-22-12-5-3-11(21)7-14(12)23-17/h2-7,15H,8-9H2,1H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32).
What are the key properties of 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 475.37 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).