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

C30H46F2N4O6 — CID 21016741

IUPAC2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OCC(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C30H46F2N4O6/c1-7-9-20(24(37)26(39)33-14-8-2)34-25(38)23-21-19(29(21,5)6)15-36(23)27(40)22(35-28(41)42-16-17(3)4)18-10-12-30(31,32)13-11-18/h8,17-23H,2,7,9-16H2,1,3-6H3,(H,33,39)(H,34,38)(H,35,41)
InChIKeyCOOAMGWZHWBTCU-UHFFFAOYSA-N
MW596.72 g/mol
LogP3.20
Rot. Bonds13

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

2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21016741) has the molecular formula C30H46F2N4O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID21016741
Molecular FormulaC30H46F2N4O6
Molecular Weight596.72 g/mol
Exact Mass596.34
IUPAC Name2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OCC(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C30H46F2N4O6/c1-7-9-20(24(37)26(39)33-14-8-2)34-25(38)23-21-19(29(21,5)6)15-36(23)27(40)22(35-28(41)42-16-17(3)4)18-10-12-30(31,32)13-11-18/h8,17-23H,2,7,9-16H2,1,3-6H3,(H,33,39)(H,34,38)(H,35,41)
InChIKeyCOOAMGWZHWBTCU-UHFFFAOYSA-N
XLogP3.20
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 53.20
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 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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,14S,17S,18R,20S)-19,19-dimethyl-2,8,16-trioxo-14-[(prop-2-en-1-ylcarbamoyl)carbonyl]-7-oxa-1,9,15-triazatricyclo[15.4.0.0^{18,20}]henicosan-3-yl]carbamate
CID 25190688
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
[(2S)-2-[[(1S)-2-[(1S,4S,5R)-4-[1-[2-(allylamino)-2-oxo-acetyl]butylcarbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxo-ethyl]carbamoylamino]-3,3-dimethyl-butyl] N-ethylcarbamate
CID 11520406

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21016741) is 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)OCC(C)C)C1CCC(F)(F)CC1)C2(C)C.
What is the InChIKey of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is COOAMGWZHWBTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2N4O6/c1-7-9-20(24(37)26(39)33-14-8-2)34-25(38)23-21-19(29(21,5)6)15-36(23)27(40)22(35-28(41)42-16-17(3)4)18-10-12-30(31,32)13-11-18/h8,17-23H,2,7,9-16H2,1,3-6H3,(H,33,39)(H,34,38)(H,35,41).
What are the key properties of 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 596.72 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-(4,4-difluorocyclohexyl)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).