tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C31H46F2N4O6 — CID 21017262

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C31H46F2N4O6/c1-8-10-11-20(24(38)26(40)34-16-9-2)35-25(39)23-21-19(30(21,6)7)17-37(23)27(41)22(36-28(42)43-29(3,4)5)18-12-14-31(32,33)15-13-18/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,34,40)(H,35,39)(H,36,42)
InChIKeyMVDQFEUSODQBPG-UHFFFAOYSA-N
MW608.73 g/mol
LogP3.51
Rot. Bonds12

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21017262) has the molecular formula C31H46F2N4O6 and a molecular weight of 608.73 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-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-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID21017262
Molecular FormulaC31H46F2N4O6
Molecular Weight608.73 g/mol
Exact Mass608.34
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C31H46F2N4O6/c1-8-10-11-20(24(38)26(40)34-16-9-2)35-25(39)23-21-19(30(21,6)7)17-37(23)27(41)22(36-28(42)43-29(3,4)5)18-12-14-31(32,33)15-13-18/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,34,40)(H,35,39)(H,36,42)
InChIKeyMVDQFEUSODQBPG-UHFFFAOYSA-N
XLogP3.51
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-(prop-2-en-1-ylcarbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087150
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087152
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087156
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4-methyl-1-oxopent-4-en-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087157
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4-methyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087158
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4,4,4-trifluoro-1-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087162
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxohex-5-en-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087196
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[(prop-2-en-1-ylcarbamoyl)carbonyl]-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate
CID 16755999
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-[(prop-2-en-1-ylcarbamoyl)carbonyl]-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate
CID 25190689
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-({1-[(carbamoylmethyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087145
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-{[1-(butylcarbamoyl)-1-oxopentan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087149
tert-butyl N-[(1S)-1-[(1S,4S,5R)-6,6-dimethyl-4-[[(1S)-1-oxamoylhept-6-enyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]hept-6-enyl]carbamate
CID 25190646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-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-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21017262) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-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-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-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-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is MVDQFEUSODQBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2N4O6/c1-8-10-11-20(24(38)26(40)34-16-9-2)35-25(39)23-21-19(30(21,6)7)17-37(23)27(41)22(36-28(42)43-29(3,4)5)18-12-14-31(32,33)15-13-18/h8-9,18-23H,1-2,10-17H2,3-7H3,(H,34,40)(H,35,39)(H,36,42).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 608.73 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 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-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21017262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).