tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

C25H30N4O4 — CID 158998678

IUPACtert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCOc1cc(-c2cc(CC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)27-21(13-17-9-7-6-8-10-17)22(30)16-19-15-20(28-29(19)4)18-11-12-26-23(14-18)32-5/h6-12,14-15,21H,13,16H2,1-5H3,(H,27,31)/t21-/m0/s1
InChIKeyCZLADVWVQFBTSY-NRFANRHFSA-N
MW450.54 g/mol
LogP3.74
Rot. Bonds8

About tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 158998678) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID158998678
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nametert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCOc1cc(-c2cc(CC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)27-21(13-17-9-7-6-8-10-17)22(30)16-19-15-20(28-29(19)4)18-11-12-26-23(14-18)32-5/h6-12,14-15,21H,13,16H2,1-5H3,(H,27,31)/t21-/m0/s1
InChIKeyCZLADVWVQFBTSY-NRFANRHFSA-N
XLogP3.74
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-amino-1-methylpyrazol-3-yl)-N-methylpyridin-2-amine;tert-butyl N-[(2S)-1-(4-fluorophenyl)-4-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-oxobutan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162169258
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
CID 11035726
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 158998678) is tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is COc1cc(-c2cc(CC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)n(C)n2)ccn1.
What is the InChIKey of tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is CZLADVWVQFBTSY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)33-24(31)27-21(13-17-9-7-6-8-10-17)22(30)16-19-15-20(28-29(19)4)18-11-12-26-23(14-18)32-5/h6-12,14-15,21H,13,16H2,1-5H3,(H,27,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 158998678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).