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

C21H22N5O7P — CID 500974

IUPAC2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCOc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIInChI=1S/C21H22N5O7P/c1-26-15-8-11(20(27)24-14(21(28)29)10-34(30,31)32)6-7-12(15)23-18(26)9-17-22-13-4-3-5-16(33-2)19(13)25-17/h3-8,14H,9-10H2,1-2H3,(H,22,25)(H,24,27)(H,28,29)(H2,30,31,32)
InChIKeyKZHDFEYBWTZJGE-UHFFFAOYSA-N
MW487.41 g/mol
LogP1.41
Rot. Bonds8

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

2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500974) has the molecular formula C21H22N5O7P and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500974
Molecular FormulaC21H22N5O7P
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCOc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIInChI=1S/C21H22N5O7P/c1-26-15-8-11(20(27)24-14(21(28)29)10-34(30,31)32)6-7-12(15)23-18(26)9-17-22-13-4-3-5-16(33-2)19(13)25-17/h3-8,14H,9-10H2,1-2H3,(H,22,25)(H,24,27)(H,28,29)(H2,30,31,32)
InChIKeyKZHDFEYBWTZJGE-UHFFFAOYSA-N
XLogP1.41
TPSA179.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.41
H-Bond Donors ≤ 55
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-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500974) is 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is COc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12.
What is the InChIKey of 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is KZHDFEYBWTZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O7P/c1-26-15-8-11(20(27)24-14(21(28)29)10-34(30,31)32)6-7-12(15)23-18(26)9-17-22-13-4-3-5-16(33-2)19(13)25-17/h3-8,14H,9-10H2,1-2H3,(H,22,25)(H,24,27)(H,28,29)(H2,30,31,32).
What are the key properties of 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 487.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).