tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

C25H34N4O6 — CID 162131298

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCc3ccccc3)=C(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C25H34N4O6/c1-24(2,3)34-22(32)19-17(20(30)26-13-12-16-10-8-7-9-11-16)14-28-15-18(21(31)29(19)28)27-23(33)35-25(4,5)6/h7-11,18H,12-15H2,1-6H3,(H,26,30)(H,27,33)/t18-/m0/s1
InChIKeyZIRUYIHXSFPHTF-SFHVURJKSA-N
MW486.57 g/mol
LogP1.91
Rot. Bonds6

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (PubChem CID 162131298) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
PubChem CID162131298
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCc3ccccc3)=C(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C25H34N4O6/c1-24(2,3)34-22(32)19-17(20(30)26-13-12-16-10-8-7-9-11-16)14-28-15-18(21(31)29(19)28)27-23(33)35-25(4,5)6/h7-11,18H,12-15H2,1-6H3,(H,26,30)(H,27,33)/t18-/m0/s1
InChIKeyZIRUYIHXSFPHTF-SFHVURJKSA-N
XLogP1.91
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 157497193
tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 162463872
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(3S,4S)-2-oxo-1-(2-phenylethyl)-4-propan-2-ylpyrrolidin-3-yl]carbamate
CID 67308091
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
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CID 139885591
tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (CID 162131298) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCc3ccccc3)=C(C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The InChIKey is ZIRUYIHXSFPHTF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-24(2,3)34-22(32)19-17(20(30)26-13-12-16-10-8-7-9-11-16)14-28-15-18(21(31)29(19)28)27-23(33)35-25(4,5)6/h7-11,18H,12-15H2,1-6H3,(H,26,30)(H,27,33)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is sourced from PubChem (CID 162131298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).