tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate

C27H40N4O4S — CID 135421362

IUPACtert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate
SMILESCC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCNC(=S)NCCNC(=O)OC(C)(C)C)=C(O)C1
InChIInChI=1S/C27H40N4O4S/c1-26(2,3)35-25(34)31-15-14-30-24(36)29-13-9-12-28-20(16-19-10-7-6-8-11-19)23-21(32)17-27(4,5)18-22(23)33/h6-8,10-11,32H,9,12-18H2,1-5H3,(H,31,34)(H2,29,30,36)/b28-20+
InChIKeyKHRAWESRVONOCY-VFCFBJKWSA-N
MW516.71 g/mol
LogP4.25
Rot. Bonds10

About tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate (PubChem CID 135421362) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate
PubChem CID135421362
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Nametert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate
SMILESCC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCNC(=S)NCCNC(=O)OC(C)(C)C)=C(O)C1
InChIInChI=1S/C27H40N4O4S/c1-26(2,3)35-25(34)31-15-14-30-24(36)29-13-9-12-28-20(16-19-10-7-6-8-11-19)23-21(32)17-27(4,5)18-22(23)33/h6-8,10-11,32H,9,12-18H2,1-5H3,(H,31,34)(H2,29,30,36)/b28-20+
InChIKeyKHRAWESRVONOCY-VFCFBJKWSA-N
XLogP4.25
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid
CID 136933556
3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 137310457
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 135742639
tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane
CID 166488428
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate (CID 135421362) is tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate is CC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCNC(=S)NCCNC(=O)OC(C)(C)C)=C(O)C1.
What is the InChIKey of tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate?
The InChIKey is KHRAWESRVONOCY-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-26(2,3)35-25(34)31-15-14-30-24(36)29-13-9-12-28-20(16-19-10-7-6-8-11-19)23-21(32)17-27(4,5)18-22(23)33/h6-8,10-11,32H,9,12-18H2,1-5H3,(H,31,34)(H2,29,30,36)/b28-20+.
What are the key properties of tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate has a molecular weight of 516.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]propylcarbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 135421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).