[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate

C29H32BrN5O5 — CID 67697779

IUPAC[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
SMILESCCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C29H32BrN5O5/c1-3-9-24(36)35(18-29(14-7-8-15-29)40-28(37)38-4-2)17-19-12-13-23-22(16-19)25(30)26(39-23)20-10-5-6-11-21(20)27-31-33-34-32-27/h5-6,10-13,16H,3-4,7-9,14-15,17-18H2,1-2H3,(H,31,32,33,34)
InChIKeyZONPPBWARZHWSG-UHFFFAOYSA-N
MW610.51 g/mol
LogP6.66
Rot. Bonds10

About [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate (PubChem CID 67697779) has the molecular formula C29H32BrN5O5 and a molecular weight of 610.51 g/mol. Its IUPAC name is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate.

Molecular Properties

Compound Name[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
PubChem CID67697779
Molecular FormulaC29H32BrN5O5
Molecular Weight610.51 g/mol
Exact Mass609.16
IUPAC Name[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
SMILESCCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)CC1(OC(=O)OCC)CCCC1
InChIInChI=1S/C29H32BrN5O5/c1-3-9-24(36)35(18-29(14-7-8-15-29)40-28(37)38-4-2)17-19-12-13-23-22(16-19)25(30)26(39-23)20-10-5-6-11-21(20)27-31-33-34-32-27/h5-6,10-13,16H,3-4,7-9,14-15,17-18H2,1-2H3,(H,31,32,33,34)
InChIKeyZONPPBWARZHWSG-UHFFFAOYSA-N
XLogP6.66
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67697383
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
CID 67696931
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
CID 67699345
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67698152
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
CID 67698198
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67699783
2-(1-acetyloxyethyl)-3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 67822760
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
CID 67822751
2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
CID 57226472

Frequently Asked Questions

What is the IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate?
The IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate (CID 67697779) is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate.
What is the SMILES notation for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate?
The canonical SMILES for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate is CCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)CC1(OC(=O)OCC)CCCC1.
What is the InChIKey of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate?
The InChIKey is ZONPPBWARZHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN5O5/c1-3-9-24(36)35(18-29(14-7-8-15-29)40-28(37)38-4-2)17-19-12-13-23-22(16-19)25(30)26(39-23)20-10-5-6-11-21(20)27-31-33-34-32-27/h5-6,10-13,16H,3-4,7-9,14-15,17-18H2,1-2H3,(H,31,32,33,34).
What are the key properties of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate?
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate has a molecular weight of 610.51 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate is sourced from PubChem (CID 67697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).