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

C20H20N5O7P — CID 500972

IUPAC2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=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)
InChIKeyHGTFAIYZZVFMNW-UHFFFAOYSA-N
MW473.38 g/mol
LogP1.11
Rot. Bonds7

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 Name2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500972
Molecular FormulaC20H20N5O7P
Molecular Weight473.38 g/mol
Exact Mass473.11
IUPAC Name2-[[2-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=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)
InChIKeyHGTFAIYZZVFMNW-UHFFFAOYSA-N
XLogP1.11
TPSA190.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-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).