tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H36F3N5O4 — CID 167451189

IUPACtert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H36F3N5O4/c1-24(2,3)20(34-23(38)39-25(4,5)6)22(37)35-13-16-18(26(16,7)8)19(35)21(36)33-17(10-31)14-9-15(12-32-11-14)27(28,29)30/h9,11-12,16-20H,13H2,1-8H3,(H,33,36)(H,34,38)/t16-,17?,18-,19-,20+/m0/s1
InChIKeyZLBGAXSLYFKCOJ-KEGXSBDUSA-N
MW551.61 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 167451189) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID167451189
Molecular FormulaC27H36F3N5O4
Molecular Weight551.61 g/mol
Exact Mass551.27
IUPAC Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H36F3N5O4/c1-24(2,3)20(34-23(38)39-25(4,5)6)22(37)35-13-16-18(26(16,7)8)19(35)21(36)33-17(10-31)14-9-15(12-32-11-14)27(28,29)30/h9,11-12,16-20H,13H2,1-8H3,(H,33,36)(H,34,38)/t16-,17?,18-,19-,20+/m0/s1
InChIKeyZLBGAXSLYFKCOJ-KEGXSBDUSA-N
XLogP4.20
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

US11351149, Example 90
CID 163283326
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1,2-dioxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976246
WO2021250648, Example 90
CID 162396454
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 16
CID 167451194
US20240336610, Example 12
CID 167451196
US20240336610, Example 25
CID 167451197
US20240336610, Example 11
CID 167451207
US20240336610, Example 7
CID 172186588
(1R,2S,5S)-N-[(1S,2R)-2-amino-1-(5-fluoro-3-pyridinyl)-2-sulfanylethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646724
(3S)-1-[1-[[2-(5-fluoro-3-pyridinyl)-2-methylpropyl]amino]-2-methyl-1-oxopropan-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 59108712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 167451189) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(C(F)(F)F)c1)C2(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZLBGAXSLYFKCOJ-KEGXSBDUSA-N. The full InChI is InChI=1S/C27H36F3N5O4/c1-24(2,3)20(34-23(38)39-25(4,5)6)22(37)35-13-16-18(26(16,7)8)19(35)21(36)33-17(10-31)14-9-15(12-32-11-14)27(28,29)30/h9,11-12,16-20H,13H2,1-8H3,(H,33,36)(H,34,38)/t16-,17?,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167451189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).