benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H26N4O4 — CID 155556072

IUPACbenzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)n(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C24H26N4O4/c1-17-13-18(2)28(27-17)22(29)15-25-23(30)21(14-19-9-5-3-6-10-19)26-24(31)32-16-20-11-7-4-8-12-20/h3-13,21H,14-16H2,1-2H3,(H,25,30)(H,26,31)/t21-/m0/s1
InChIKeyAZANKMRCCZQLPO-NRFANRHFSA-N
MW434.50 g/mol
LogP2.79
Rot. Bonds8

About benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155556072) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155556072
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namebenzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(C)n(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C24H26N4O4/c1-17-13-18(2)28(27-17)22(29)15-25-23(30)21(14-19-9-5-3-6-10-19)26-24(31)32-16-20-11-7-4-8-12-20/h3-13,21H,14-16H2,1-2H3,(H,25,30)(H,26,31)/t21-/m0/s1
InChIKeyAZANKMRCCZQLPO-NRFANRHFSA-N
XLogP2.79
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(4-((Benzyloxycarbonyl)amino)-1-piperidinyl)-ethyl)-1-isopropylindazole-3-carboxamide Oxalate
CID 11798310
[1-(4-Benzyloxycarbonylamino-benzyl)-3,5-diethyl-1H-pyrazol-4-yl]-acetic acid
CID 58071782
Z-Phe-Bt
CID 12995544
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-[(1,5-dimethylpyrazol-3-yl)methylamino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247294
3-[3,5-Dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
CID 58071666
[1-(4-Benzyloxycarbonylamino-benzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetic acid
CID 58071822
methyl 2-{[3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoyl]amino}benzoate
CID 16022842
ethyl 3-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022566
methyl 2-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022572
Methyl 2-[2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]benzoate
CID 16022661
Ethyl 3-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 16022838
Methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 20919683

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155556072) is benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cc(C)n(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AZANKMRCCZQLPO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-17-13-18(2)28(27-17)22(29)15-25-23(30)21(14-19-9-5-3-6-10-19)26-24(31)32-16-20-11-7-4-8-12-20/h3-13,21H,14-16H2,1-2H3,(H,25,30)(H,26,31)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 434.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155556072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).