tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C27H40F3N3O6 — CID 58263278

IUPACtert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C27H40F3N3O6/c1-25(2,3)39-24(38)32-19(14-9-7-6-8-10-14)23(37)33-13-16-18(26(16,4)5)20(33)17(34)11-15(12-27(28,29)30)21(35)22(31)36/h14-16,18-20H,6-13H2,1-5H3,(H2,31,36)(H,32,38)/t15?,16-,18-,19-,20+/m0/s1
InChIKeyDQRTYKNYYABFQX-NPGYXOSGSA-N
MW559.63 g/mol
LogP3.53
Rot. Bonds9

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58263278) has the molecular formula C27H40F3N3O6 and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58263278
Molecular FormulaC27H40F3N3O6
Molecular Weight559.63 g/mol
Exact Mass559.29
IUPAC Nametert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C27H40F3N3O6/c1-25(2,3)39-24(38)32-19(14-9-7-6-8-10-14)23(37)33-13-16-18(26(16,4)5)20(33)17(34)11-15(12-27(28,29)30)21(35)22(31)36/h14-16,18-20H,6-13H2,1-5H3,(H2,31,36)(H,32,38)/t15?,16-,18-,19-,20+/m0/s1
InChIKeyDQRTYKNYYABFQX-NPGYXOSGSA-N
XLogP3.53
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Related Compounds

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-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-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087159
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-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087197
tert-butyl N-[(3S,14S,17S,18R,20S)-14-(carbamoylcarbonyl)-4,4,19,19-tetramethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-3-yl]carbamate
CID 25190690
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-carbamoyl-3-cyclopentyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087198
tert-butyl N-[(3S,14S,17S,18R,20S)-14-(carbamoylcarbonyl)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-3-yl]carbamate
CID 25190642
tert-butyl N-[(3S,12S,15S,16R,18S)-12-(carbamoylcarbonyl)-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.0^{16,18}]nonadecan-3-yl]carbamate
CID 25190648
tert-butyl N-[(3S,13S,16S,17R,19S)-13-(carbamoylcarbonyl)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate
CID 25190649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58263278) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC(F)(F)F)C(=O)C(N)=O)C2(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is DQRTYKNYYABFQX-NPGYXOSGSA-N. The full InChI is InChI=1S/C27H40F3N3O6/c1-25(2,3)39-24(38)32-19(14-9-7-6-8-10-14)23(37)33-13-16-18(26(16,4)5)20(33)17(34)11-15(12-27(28,29)30)21(35)22(31)36/h14-16,18-20H,6-13H2,1-5H3,(H2,31,36)(H,32,38)/t15?,16-,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 559.63 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58263278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).