tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate

C26H31N5O6 — CID 177483342

IUPACtert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(Cc2ccccc2)/C(=N/C(=O)NC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C26H31N5O6/c1-26(2,3)37-25(35)30(4)20-16-31(15-18-11-7-5-8-12-18)22(27-21(20)32)28-23(33)29-24(34)36-17-19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,27,28,29,32,33,34)
InChIKeyFLCISDGUMUIOSJ-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate

tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate (PubChem CID 177483342) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate
PubChem CID177483342
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Nametert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(Cc2ccccc2)/C(=N/C(=O)NC(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C26H31N5O6/c1-26(2,3)37-25(35)30(4)20-16-31(15-18-11-7-5-8-12-18)22(27-21(20)32)28-23(33)29-24(34)36-17-19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,27,28,29,32,33,34)
InChIKeyFLCISDGUMUIOSJ-UHFFFAOYSA-N
XLogP3.26
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 171512735
tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
CID 151769668
tert-butyl N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-N-methylcarbamate
CID 170788354
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
benzyl N-[(8bR)-3-benzyl-5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,8b-dihydro-1H-cyclopropa[d][2]benzazepin-1a-yl]carbamate
CID 143228195
benzyl N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylcarbamate
CID 10781875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate (CID 177483342) is tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(Cc2ccccc2)/C(=N/C(=O)NC(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate?
The InChIKey is FLCISDGUMUIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-26(2,3)37-25(35)30(4)20-16-31(15-18-11-7-5-8-12-18)22(27-21(20)32)28-23(33)29-24(34)36-17-19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H2,27,28,29,32,33,34).
What are the key properties of tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate?
tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate has a molecular weight of 509.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-1-benzyl-4-oxo-2-(phenylmethoxycarbonylcarbamoylimino)-1,3-diazinan-5-yl]-N-methylcarbamate is sourced from PubChem (CID 177483342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).