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

C36H39N7O10 — CID 70324312

IUPAC1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCON(O)O)n2)cc1
InChIInChI=1S/C36H39N7O10/c1-3-49-35-37-30-15-9-14-29(34(45)51-23(2)52-36(46)53-26-10-5-4-6-11-26)32(30)41(35)22-24-16-18-25(19-17-24)27-12-7-8-13-28(27)33-38-40-42(39-33)31(44)20-21-50-43(47)48/h7-9,12-19,23,26,47-48H,3-6,10-11,20-22H2,1-2H3
InChIKeyOOPWXTCTELVQOH-UHFFFAOYSA-N
MW729.75 g/mol
LogP5.83
Rot. Bonds14

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

1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 70324312) has the molecular formula C36H39N7O10 and a molecular weight of 729.75 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
PubChem CID70324312
Molecular FormulaC36H39N7O10
Molecular Weight729.75 g/mol
Exact Mass729.28
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCON(O)O)n2)cc1
InChIInChI=1S/C36H39N7O10/c1-3-49-35-37-30-15-9-14-29(34(45)51-23(2)52-36(46)53-26-10-5-4-6-11-26)32(30)41(35)22-24-16-18-25(19-17-24)27-12-7-8-13-28(27)33-38-40-42(39-33)31(44)20-21-50-43(47)48/h7-9,12-19,23,26,47-48H,3-6,10-11,20-22H2,1-2H3
InChIKeyOOPWXTCTELVQOH-UHFFFAOYSA-N
XLogP5.83
TPSA202.48 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.75
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 70324312) is 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCON(O)O)n2)cc1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The InChIKey is OOPWXTCTELVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O10/c1-3-49-35-37-30-15-9-14-29(34(45)51-23(2)52-36(46)53-26-10-5-4-6-11-26)32(30)41(35)22-24-16-18-25(19-17-24)27-12-7-8-13-28(27)33-38-40-42(39-33)31(44)20-21-50-43(47)48/h7-9,12-19,23,26,47-48H,3-6,10-11,20-22H2,1-2H3.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 729.75 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-[2-[3-(dihydroxyamino)oxypropanoyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 70324312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).