[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate

C27H31F6N3O6 — CID 58861024

IUPAC[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate
SMILES[C-]#[N+][C@@H]1CC2CC2N1C(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(F)(F)F)C12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C27H31F6N3O6/c1-23(2,3)42-22(40)36(20(38)26(28,29)30)18(19(37)35-16-6-15(16)7-17(35)34-4)24-8-13-5-14(9-24)11-25(10-13,12-24)41-21(39)27(31,32)33/h13-18H,5-12H2,1-3H3/t13?,14?,15?,16?,17-,18+,24?,25?/m0/s1
InChIKeyPXKOENHGGCUMQL-PKBFJSTQSA-N
MW607.55 g/mol
LogP4.99
Rot. Bonds4

About [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate

[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate (PubChem CID 58861024) has the molecular formula C27H31F6N3O6 and a molecular weight of 607.55 g/mol. Its IUPAC name is [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate
PubChem CID58861024
Molecular FormulaC27H31F6N3O6
Molecular Weight607.55 g/mol
Exact Mass607.21
IUPAC Name[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate
SMILES[C-]#[N+][C@@H]1CC2CC2N1C(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(F)(F)F)C12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C27H31F6N3O6/c1-23(2,3)42-22(40)36(20(38)26(28,29)30)18(19(37)35-16-6-15(16)7-17(35)34-4)24-8-13-5-14(9-24)11-25(10-13,12-24)41-21(39)27(31,32)33/h13-18H,5-12H2,1-3H3/t13?,14?,15?,16?,17-,18+,24?,25?/m0/s1
InChIKeyPXKOENHGGCUMQL-PKBFJSTQSA-N
XLogP4.99
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 59264906
N-[(1S)-1-(3-hydroxy-1-adamantyl)-2-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 123569355
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
CID 123334961
(2S)-2-(aminooxyperoxyamino)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 58474286
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 76684992
carbamic acid;(2R)-2-(3-hydroxy-1-adamantyl)-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
CID 159508683
2-(2-adamantyl)-2-amino-1-[(1S,3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 59891419
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
2-[[(7S)-3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethyl methanesulfonate
CID 175999894
tert-butyl-[(1R)-2-[(1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5R,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 100912055

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate (CID 58861024) is [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate is [C-]#[N+][C@@H]1CC2CC2N1C(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(F)(F)F)C12CC3CC(CC(OC(=O)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate?
The InChIKey is PXKOENHGGCUMQL-PKBFJSTQSA-N. The full InChI is InChI=1S/C27H31F6N3O6/c1-23(2,3)42-22(40)36(20(38)26(28,29)30)18(19(37)35-16-6-15(16)7-17(35)34-4)24-8-13-5-14(9-24)11-25(10-13,12-24)41-21(39)27(31,32)33/h13-18H,5-12H2,1-3H3/t13?,14?,15?,16?,17-,18+,24?,25?/m0/s1.
What are the key properties of [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate?
[3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate has a molecular weight of 607.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-2-[(3R)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroacetyl)amino]-2-oxoethyl]-1-adamantyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58861024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).