2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C20H20N5O6P — CID 500986

IUPAC2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H20N5O6P/c1-25-16-8-11(19(26)24-15(20(27)28)10-32(29,30)31)6-7-14(16)23-18(25)9-17-21-12-4-2-3-5-13(12)22-17/h2-8,15H,9-10H2,1H3,(H,21,22)(H,24,26)(H,27,28)(H2,29,30,31)
InChIKeyUQQBDSFNEOSSDH-UHFFFAOYSA-N
MW457.38 g/mol
LogP1.40
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500986) has the molecular formula C20H20N5O6P and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500986
Molecular FormulaC20H20N5O6P
Molecular Weight457.38 g/mol
Exact Mass457.12
IUPAC Name2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H20N5O6P/c1-25-16-8-11(19(26)24-15(20(27)28)10-32(29,30)31)6-7-14(16)23-18(25)9-17-21-12-4-2-3-5-13(12)22-17/h2-8,15H,9-10H2,1H3,(H,21,22)(H,24,26)(H,27,28)(H2,29,30,31)
InChIKeyUQQBDSFNEOSSDH-UHFFFAOYSA-N
XLogP1.40
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.40
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-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500986) is 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is UQQBDSFNEOSSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O6P/c1-25-16-8-11(19(26)24-15(20(27)28)10-32(29,30)31)6-7-14(16)23-18(25)9-17-21-12-4-2-3-5-13(12)22-17/h2-8,15H,9-10H2,1H3,(H,21,22)(H,24,26)(H,27,28)(H2,29,30,31).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 457.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).