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

C20H18F2N5O6P — CID 500964

IUPAC2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H18F2N5O6P/c1-27-16-4-9(19(28)26-15(20(29)30)8-34(31,32)33)2-3-12(16)25-18(27)7-17-23-13-5-10(21)11(22)6-14(13)24-17/h2-6,15H,7-8H2,1H3,(H,23,24)(H,26,28)(H,29,30)(H2,31,32,33)
InChIKeyLJWMMWDVXSIMLZ-UHFFFAOYSA-N
MW493.36 g/mol
LogP1.68
Rot. Bonds7

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

2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500964) has the molecular formula C20H18F2N5O6P and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500964
Molecular FormulaC20H18F2N5O6P
Molecular Weight493.36 g/mol
Exact Mass493.10
IUPAC Name2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H18F2N5O6P/c1-27-16-4-9(19(28)26-15(20(29)30)8-34(31,32)33)2-3-12(16)25-18(27)7-17-23-13-5-10(21)11(22)6-14(13)24-17/h2-6,15H,7-8H2,1H3,(H,23,24)(H,26,28)(H,29,30)(H2,31,32,33)
InChIKeyLJWMMWDVXSIMLZ-UHFFFAOYSA-N
XLogP1.68
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tanogitran
CID 9826322
2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
CID 489235
2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500968
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
CID 137643149
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-4-phosphono-butanoic acid
CID 489236
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-5-phosphono-pentanoic acid
CID 489237
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-7-phosphono-heptanoic acid
CID 489238
2-[[2-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500961
2-[[2-[(5-chloro-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500962
2-[[3-methyl-2-[[5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500963
2-[[2-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500965
2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500964) is 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is LJWMMWDVXSIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N5O6P/c1-27-16-4-9(19(28)26-15(20(29)30)8-34(31,32)33)2-3-12(16)25-18(27)7-17-23-13-5-10(21)11(22)6-14(13)24-17/h2-6,15H,7-8H2,1H3,(H,23,24)(H,26,28)(H,29,30)(H2,31,32,33).
What are the key properties of 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 493.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).