benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate

C20H22N6O3 — CID 18726149

IUPACbenzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1
InChIInChI=1S/C20H22N6O3/c1-2-17(22-20(28)29-14-15-7-4-3-5-8-15)18(27)13-26-19(23-24-25-26)11-16-9-6-10-21-12-16/h3-10,12,17H,2,11,13-14H2,1H3,(H,22,28)
InChIKeyBBYOMEACDDAUEQ-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.93
Rot. Bonds9

About benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate

benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate (PubChem CID 18726149) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
PubChem CID18726149
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namebenzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1
InChIInChI=1S/C20H22N6O3/c1-2-17(22-20(28)29-14-15-7-4-3-5-8-15)18(27)13-26-19(23-24-25-26)11-16-9-6-10-21-12-16/h3-10,12,17H,2,11,13-14H2,1H3,(H,22,28)
InChIKeyBBYOMEACDDAUEQ-UHFFFAOYSA-N
XLogP1.93
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 22614638
benzyl N-[2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726147
benzyl N-[1-[5-[2-(4-chlorophenyl)ethyl]tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726228
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]hex-4-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 163815812
benzyl N-[1-[5-(3-tert-butylphenoxy)tetrazol-1-yl]-2-oxopentan-3-yl]carbamate
CID 18726151
benzyl N-[2-oxo-1-[5-(4-propan-2-ylphenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726201
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
benzyl N-[2-oxo-1-[5-(2,4,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentan-3-yl]carbamate
CID 18726139
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
CID 70164625

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate (CID 18726149) is benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate is CCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1.
What is the InChIKey of benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate?
The InChIKey is BBYOMEACDDAUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-2-17(22-20(28)29-14-15-7-4-3-5-8-15)18(27)13-26-19(23-24-25-26)11-16-9-6-10-21-12-16/h3-10,12,17H,2,11,13-14H2,1H3,(H,22,28).
What are the key properties of benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate?
benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate is sourced from PubChem (CID 18726149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).