1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C43H45N7O12 — CID 70324148

IUPAC1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)Oc3cccc(CON(O)O)c3)n2)cc1
InChIInChI=1S/C43H45N7O12/c1-4-56-41-44-37-19-11-18-36(40(51)59-28(3)60-43(53)61-32-13-6-5-7-14-32)38(37)48(41)25-29-20-22-31(23-21-29)34-16-8-9-17-35(34)39-45-47-49(46-39)27(2)58-42(52)62-33-15-10-12-30(24-33)26-57-50(54)55/h8-12,15-24,27-28,32,54-55H,4-7,13-14,25-26H2,1-3H3
InChIKeyARVAZTSRNWEFIX-UHFFFAOYSA-N
MW851.87 g/mol
LogP8.04
Rot. Bonds16

About 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 70324148) has the molecular formula C43H45N7O12 and a molecular weight of 851.87 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
PubChem CID70324148
Molecular FormulaC43H45N7O12
Molecular Weight851.87 g/mol
Exact Mass851.31
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)Oc3cccc(CON(O)O)c3)n2)cc1
InChIInChI=1S/C43H45N7O12/c1-4-56-41-44-37-19-11-18-36(40(51)59-28(3)60-43(53)61-32-13-6-5-7-14-32)38(37)48(41)25-29-20-22-31(23-21-29)34-16-8-9-17-35(34)39-45-47-49(46-39)27(2)58-42(52)62-33-15-10-12-30(24-33)26-57-50(54)55/h8-12,15-24,27-28,32,54-55H,4-7,13-14,25-26H2,1-3H3
InChIKeyARVAZTSRNWEFIX-UHFFFAOYSA-N
XLogP8.04
TPSA220.94 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.87
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[2-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324144
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 70324312
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;ethane
CID 159735340
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58370375
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-[1-tris(prop-2-enyl)silyltetrazol-5-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69423131
3-[[4-[2-[2-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 70324306
[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 95198716
1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 24797478
1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19889601
ethyl 7-(1-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 141436206
2-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15225138
1-[[(3R,3aR,6S,6aR)-3-methoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58209321

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 70324148) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)Oc3cccc(CON(O)O)c3)n2)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The InChIKey is ARVAZTSRNWEFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N7O12/c1-4-56-41-44-37-19-11-18-36(40(51)59-28(3)60-43(53)61-32-13-6-5-7-14-32)38(37)48(41)25-29-20-22-31(23-21-29)34-16-8-9-17-35(34)39-45-47-49(46-39)27(2)58-42(52)62-33-15-10-12-30(24-33)26-57-50(54)55/h8-12,15-24,27-28,32,54-55H,4-7,13-14,25-26H2,1-3H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 851.87 g/mol, XLogP of 8.04, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[1-[3-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 70324148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).