4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid

C20H20N6O5 — CID 22614638

IUPAC4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1
InChIInChI=1S/C20H20N6O5/c27-17(12-26-18(23-24-25-26)9-15-7-4-8-21-11-15)16(10-19(28)29)22-20(30)31-13-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2,(H,22,30)(H,28,29)
InChIKeyMGWSZXQLVXNXFY-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.00
Rot. Bonds10

About 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid

4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid (PubChem CID 22614638) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
PubChem CID22614638
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1
InChIInChI=1S/C20H20N6O5/c27-17(12-26-18(23-24-25-26)9-15-7-4-8-21-11-15)16(10-19(28)29)22-20(30)31-13-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2,(H,22,30)(H,28,29)
InChIKeyMGWSZXQLVXNXFY-UHFFFAOYSA-N
XLogP1.00
TPSA149.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726149
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
CID 70164625
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
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
5-(5-ethylsulfonyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285476
5-(5-ethylsulfinyltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285576
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
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid?
The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid (CID 22614638) is 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid.
What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid?
The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1Cc1cccnc1.
What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid?
The InChIKey is MGWSZXQLVXNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c27-17(12-26-18(23-24-25-26)9-15-7-4-8-21-11-15)16(10-19(28)29)22-20(30)31-13-14-5-2-1-3-6-14/h1-8,11,16H,9-10,12-13H2,(H,22,30)(H,28,29).
What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid?
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid has a molecular weight of 424.42 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 22614638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).