tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C33H51N5O5 — CID 161385953

IUPACtert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1C
InChIInChI=1S/C33H51N5O5/c1-9-10-11-12-13-14-16-24-18-19-25(21-23(24)2)28-34-26(22-41-37-28)27-17-15-20-38(27)29(35-30(39)42-32(3,4)5)36-31(40)43-33(6,7)8/h18-19,21,27H,9-17,20,22H2,1-8H3,(H,35,36,39,40)/t27-/m0/s1
InChIKeyVSIRWUQITGZUEA-MHZLTWQESA-N
MW597.80 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 161385953) has the molecular formula C33H51N5O5 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID161385953
Molecular FormulaC33H51N5O5
Molecular Weight597.80 g/mol
Exact Mass597.39
IUPAC Nametert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1C
InChIInChI=1S/C33H51N5O5/c1-9-10-11-12-13-14-16-24-18-19-25(21-23(24)2)28-34-26(22-41-37-28)27-17-15-20-38(27)29(35-30(39)42-32(3,4)5)36-31(40)43-33(6,7)8/h18-19,21,27H,9-17,20,22H2,1-8H3,(H,35,36,39,40)/t27-/m0/s1
InChIKeyVSIRWUQITGZUEA-MHZLTWQESA-N
XLogP7.31
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[3-[4-octyl-3-(2,2,2-trifluoroethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 131981319
tert-butyl (NZ)-N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155618884
tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 162016448
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 166763529
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 171932952
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-[4-octyl-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 137255762
tert-butyl (NE)-N-[[(3R)-3-[3-[4-[C-methyl-N-[3-(4-phenylbutyl)cyclopentyl]carbonimidoyl]phenyl]-2,5-dihydro-1,2,4-oxadiazepin-7-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 154660867
tert-butyl (2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 161393484
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161717834
CID 173716337
CID 173716337
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 161717835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 161385953) is tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)=N2)cc1C.
What is the InChIKey of tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is VSIRWUQITGZUEA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H51N5O5/c1-9-10-11-12-13-14-16-24-18-19-25(21-23(24)2)28-34-26(22-41-37-28)27-17-15-20-38(27)29(35-30(39)42-32(3,4)5)36-31(40)43-33(6,7)8/h18-19,21,27H,9-17,20,22H2,1-8H3,(H,35,36,39,40)/t27-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 597.80 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 161385953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).