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

C20H19ClN5O6P — CID 500962

IUPAC2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H19ClN5O6P/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)
InChIKeySSGASICGZBSISG-UHFFFAOYSA-N
MW491.83 g/mol
LogP2.05
Rot. Bonds7

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

2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500962) has the molecular formula C20H19ClN5O6P and a molecular weight of 491.83 g/mol. Its IUPAC name is 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500962
Molecular FormulaC20H19ClN5O6P
Molecular Weight491.83 g/mol
Exact Mass491.08
IUPAC Name2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H19ClN5O6P/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)
InChIKeySSGASICGZBSISG-UHFFFAOYSA-N
XLogP2.05
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 52.05
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-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500962) is 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is SSGASICGZBSISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN5O6P/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-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 491.83 g/mol, XLogP of 2.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).