4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride

C19H19ClN6O5 — CID 70164625

IUPAC4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1ccncc1
InChIInChI=1S/C19H18N6O5.ClH/c26-16(11-25-18(22-23-24-25)14-6-8-20-9-7-14)15(10-17(27)28)21-19(29)30-12-13-4-2-1-3-5-13;/h1-9,15H,10-12H2,(H,21,29)(H,27,28);1H
InChIKeyTZYPAMRZKPJSDX-UHFFFAOYSA-N
MW446.85 g/mol
LogP1.50
Rot. Bonds9

About 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride

4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride (PubChem CID 70164625) has the molecular formula C19H19ClN6O5 and a molecular weight of 446.85 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride.

Molecular Properties

Compound Name4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
PubChem CID70164625
Molecular FormulaC19H19ClN6O5
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1ccncc1
InChIInChI=1S/C19H18N6O5.ClH/c26-16(11-25-18(22-23-24-25)14-6-8-20-9-7-14)15(10-17(27)28)21-19(29)30-12-13-4-2-1-3-5-13;/h1-9,15H,10-12H2,(H,21,29)(H,27,28);1H
InChIKeyTZYPAMRZKPJSDX-UHFFFAOYSA-N
XLogP1.50
TPSA149.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 22614638
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
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylphenyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791265
5-[5-[2-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 19707060
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70093182
tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70090967
benzyl N-[2-oxo-1-[5-(pyridin-3-ylmethyl)tetrazol-1-yl]pentan-3-yl]carbamate
CID 18726149
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride?
The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride (CID 70164625) is 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride.
What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride?
The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride is Cl.O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1-c1ccncc1.
What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride?
The InChIKey is TZYPAMRZKPJSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5.ClH/c26-16(11-25-18(22-23-24-25)14-6-8-20-9-7-14)15(10-17(27)28)21-19(29)30-12-13-4-2-1-3-5-13;/h1-9,15H,10-12H2,(H,21,29)(H,27,28);1H.
What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride?
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid;hydrochloride has a molecular weight of 446.85 g/mol, XLogP of 1.50, 9 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-4-yltetrazol-1-yl)pentanoic acid;hydrochloride is sourced from PubChem (CID 70164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).