tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

C24H31N5O5 — CID 70090967

IUPACtert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1C1=CCCCC1
InChIInChI=1S/C24H31N5O5/c1-24(2,3)34-21(31)14-19(25-23(32)33-16-17-10-6-4-7-11-17)20(30)15-29-22(26-27-28-29)18-12-8-5-9-13-18/h4,6-7,10-12,19H,5,8-9,13-16H2,1-3H3,(H,25,32)
InChIKeyHEPGMHNKCHSNET-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.23
Rot. Bonds9

About tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 70090967) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID70090967
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Nametert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1C1=CCCCC1
InChIInChI=1S/C24H31N5O5/c1-24(2,3)34-21(31)14-19(25-23(32)33-16-17-10-6-4-7-11-17)20(30)15-29-22(26-27-28-29)18-12-8-5-9-13-18/h4,6-7,10-12,19H,5,8-9,13-16H2,1-3H3,(H,25,32)
InChIKeyHEPGMHNKCHSNET-UHFFFAOYSA-N
XLogP3.23
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-(5-naphthalen-1-yltetrazol-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70093182
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
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
ethyl (2R)-1-[2-[5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl]tetrazol-5-yl]pyrrolidine-2-carboxylate
CID 70094873
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
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
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
tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70092372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 70090967) is tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)C(=O)Cn1nnnc1C1=CCCCC1.
What is the InChIKey of tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is HEPGMHNKCHSNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-24(2,3)34-21(31)14-19(25-23(32)33-16-17-10-6-4-7-11-17)20(30)15-29-22(26-27-28-29)18-12-8-5-9-13-18/h4,6-7,10-12,19H,5,8-9,13-16H2,1-3H3,(H,25,32).
What are the key properties of tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 469.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-(cyclohexen-1-yl)tetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 70090967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).