tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C32H48F2N2O6 — CID 21017404

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C32H48F2N2O6/c1-8-10-12-22(37)27(39)20(11-9-2)17-23(38)26-24-21(31(24,6)7)18-36(26)28(40)25(35-29(41)42-30(3,4)5)19-13-15-32(33,34)16-14-19/h8,19-21,24-26H,1,9-18H2,2-7H3,(H,35,41)
InChIKeyVYXVYBLFIBJEKG-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.67
Rot. Bonds13

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21017404) has the molecular formula C32H48F2N2O6 and a molecular weight of 594.74 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID21017404
Molecular FormulaC32H48F2N2O6
Molecular Weight594.74 g/mol
Exact Mass594.35
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(=O)C(=O)C(CCC)CC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C32H48F2N2O6/c1-8-10-12-22(37)27(39)20(11-9-2)17-23(38)26-24-21(31(24,6)7)18-36(26)28(40)25(35-29(41)42-30(3,4)5)19-13-15-32(33,34)16-14-19/h8,19-21,24-26H,1,9-18H2,2-7H3,(H,35,41)
InChIKeyVYXVYBLFIBJEKG-UHFFFAOYSA-N
XLogP5.67
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58263184
(1-methylcyclopentyl) 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 58263379
3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016377
methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 59115687
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-(8-benzylsulfonyl-3-but-3-enyl-4,5-dioxooctanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263046
1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 160985347
1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 161341425
benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
CID 159834553
methyl 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxooct-7-enoate
CID 58908366
1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
CID 158718244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21017404) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCC(=O)C(=O)C(CCC)CC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is VYXVYBLFIBJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48F2N2O6/c1-8-10-12-22(37)27(39)20(11-9-2)17-23(38)26-24-21(31(24,6)7)18-36(26)28(40)25(35-29(41)42-30(3,4)5)19-13-15-32(33,34)16-14-19/h8,19-21,24-26H,1,9-18H2,2-7H3,(H,35,41).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 594.74 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21017404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).