2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C20H18F2N5O6P — CID 500966

IUPAC2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H18F2N5O6P/c1-27-14-6-9(19(28)25-13(20(29)30)8-34(31,32)33)2-4-11(14)24-16(27)7-15-23-12-5-3-10(21)17(22)18(12)26-15/h2-6,13H,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30)(H2,31,32,33)
InChIKeyCONRXXQNDSIPIL-UHFFFAOYSA-N
MW493.36 g/mol
LogP1.68
Rot. Bonds7

About 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500966) has the molecular formula C20H18F2N5O6P and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500966
Molecular FormulaC20H18F2N5O6P
Molecular Weight493.36 g/mol
Exact Mass493.10
IUPAC Name2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H18F2N5O6P/c1-27-14-6-9(19(28)25-13(20(29)30)8-34(31,32)33)2-4-11(14)24-16(27)7-15-23-12-5-3-10(21)17(22)18(12)26-15/h2-6,13H,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30)(H2,31,32,33)
InChIKeyCONRXXQNDSIPIL-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500966) is 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is CONRXXQNDSIPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N5O6P/c1-27-14-6-9(19(28)25-13(20(29)30)8-34(31,32)33)2-4-11(14)24-16(27)7-15-23-12-5-3-10(21)17(22)18(12)26-15/h2-6,13H,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30)(H2,31,32,33).
What are the key properties of 2-[[2-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(4,5-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-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).