potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H29KN6O8 — CID 153446179

IUPACpotassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)OCC3=CN(C)CN3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]
InChIInChI=1S/C32H30N6O8.K/c1-3-42-30-34-26-10-6-9-25(29(39)44-19-45-32(41)43-17-22-16-37(2)18-33-22)27(26)38(30)15-20-11-13-21(14-12-20)23-7-4-5-8-24(23)28-35-31(40)46-36-28;/h4-14,16,33H,3,15,17-19H2,1-2H3,(H,35,36,40);/q;+1/p-1
InChIKeyAGXBWCOOJTXICO-UHFFFAOYSA-M
MW664.72 g/mol
LogP0.73
Rot. Bonds11

About potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 153446179) has the molecular formula C32H29KN6O8 and a molecular weight of 664.72 g/mol. Its IUPAC name is potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namepotassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID153446179
Molecular FormulaC32H29KN6O8
Molecular Weight664.72 g/mol
Exact Mass664.17
IUPAC Namepotassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)OCC3=CN(C)CN3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]
InChIInChI=1S/C32H30N6O8.K/c1-3-42-30-34-26-10-6-9-25(29(39)44-19-45-32(41)43-17-22-16-37(2)18-33-22)27(26)38(30)15-20-11-13-21(14-12-20)23-7-4-5-8-24(23)28-35-31(40)46-36-28;/h4-14,16,33H,3,15,17-19H2,1-2H3,(H,35,36,40);/q;+1/p-1
InChIKeyAGXBWCOOJTXICO-UHFFFAOYSA-M
XLogP0.73
TPSA161.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 145402875
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 23717105
dipotassium;bis(3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate);trihydrate
CID 71711663
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 78144897
potassium (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 162311929
CID 140732249
CID 140732249
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044

Frequently Asked Questions

What is the IUPAC name of potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 153446179) is potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCOC(=O)OCC3=CN(C)CN3)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+].
What is the InChIKey of potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is AGXBWCOOJTXICO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H30N6O8.K/c1-3-42-30-34-26-10-6-9-25(29(39)44-19-45-32(41)43-17-22-16-37(2)18-33-22)27(26)38(30)15-20-11-13-21(14-12-20)23-7-4-5-8-24(23)28-35-31(40)46-36-28;/h4-14,16,33H,3,15,17-19H2,1-2H3,(H,35,36,40);/q;+1/p-1.
What are the key properties of potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 664.72 g/mol, XLogP of 0.73, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3-methyl-1,2-dihydroimidazol-5-yl)methoxycarbonyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 153446179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).