tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H36N4O6 — CID 21017664

IUPACtert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)NC1(C(=O)C(N)=O)CC1)C2(C)C
InChIInChI=1S/C23H36N4O6/c1-11(2)14(25-20(32)33-21(3,4)5)19(31)27-10-12-13(22(12,6)7)15(27)18(30)26-23(8-9-23)16(28)17(24)29/h11-15H,8-10H2,1-7H3,(H2,24,29)(H,25,32)(H,26,30)
InChIKeyATWOWXDSUPGOTF-UHFFFAOYSA-N
MW464.56 g/mol
LogP0.72
Rot. Bonds7

About tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 21017664) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID21017664
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Nametert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)NC1(C(=O)C(N)=O)CC1)C2(C)C
InChIInChI=1S/C23H36N4O6/c1-11(2)14(25-20(32)33-21(3,4)5)19(31)27-10-12-13(22(12,6)7)15(27)18(30)26-23(8-9-23)16(28)17(24)29/h11-15H,8-10H2,1-7H3,(H2,24,29)(H,25,32)(H,26,30)
InChIKeyATWOWXDSUPGOTF-UHFFFAOYSA-N
XLogP0.72
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
methyl 2-[1-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]cyclopropyl]-2-oxoacetate
CID 58908752
tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58606334
tert-butyl-[1-cyclohexyl-2-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamic acid
CID 170458117
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-methoxy-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606202
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-amino-1-methoxy-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115431
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59423380
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 21017664) is tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)NC1(C(=O)C(N)=O)CC1)C2(C)C.
What is the InChIKey of tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ATWOWXDSUPGOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-11(2)14(25-20(32)33-21(3,4)5)19(31)27-10-12-13(22(12,6)7)15(27)18(30)26-23(8-9-23)16(28)17(24)29/h11-15H,8-10H2,1-7H3,(H2,24,29)(H,25,32)(H,26,30).
What are the key properties of tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).