3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid

C23H24N8O4 — CID 155193907

IUPAC3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(Cc4cccc(C(=O)O)c4)n3)n2)c1
InChIInChI=1S/C23H24N8O4/c1-23(2,3)35-22(34)18-9-5-7-16(11-18)14-31-27-20(25-29-31)12-19-24-28-30(26-19)13-15-6-4-8-17(10-15)21(32)33/h4-11H,12-14H2,1-3H3,(H,32,33)
InChIKeyQRXHNLFNYKAOBT-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.00
Rot. Bonds8

About 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid

3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 155193907) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID155193907
Molecular FormulaC23H24N8O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(Cc4cccc(C(=O)O)c4)n3)n2)c1
InChIInChI=1S/C23H24N8O4/c1-23(2,3)35-22(34)18-9-5-7-16(11-18)14-31-27-20(25-29-31)12-19-24-28-30(26-19)13-15-6-4-8-17(10-15)21(32)33/h4-11H,12-14H2,1-3H3,(H,32,33)
InChIKeyQRXHNLFNYKAOBT-UHFFFAOYSA-N
XLogP2.00
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate
CID 155204595
3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 154868908
3-[(5-methyltetrazol-2-yl)methyl]benzamide
CID 59058879
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
4-[[2-[[4-(2-hydroxyacetyl)phenyl]methyl]tetrazol-5-yl]methyl]benzoic acid
CID 162138087
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
2-benzyl-5-(2,2-dimethylpropyl)tetrazole
CID 69033394

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid (CID 155193907) is 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid is CC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(Cc4cccc(C(=O)O)c4)n3)n2)c1.
What is the InChIKey of 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is QRXHNLFNYKAOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-23(2,3)35-22(34)18-9-5-7-16(11-18)14-31-27-20(25-29-31)12-19-24-28-30(26-19)13-15-6-4-8-17(10-15)21(32)33/h4-11H,12-14H2,1-3H3,(H,32,33).
What are the key properties of 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid?
3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 155193907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).