[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate

C23H33N3O6 — CID 171592344

IUPAC[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(OC(N)=O)C12CC3CC(CC(OCCOCCO)(C3)C1)C2
InChIInChI=1S/C23H33N3O6/c24-12-17-6-16-7-18(16)26(17)20(28)19(32-21(25)29)22-8-14-5-15(9-22)11-23(10-14,13-22)31-4-3-30-2-1-27/h14-19,27H,1-11,13H2,(H2,25,29)/t14?,15?,16-,17+,18+,19?,22?,23?/m1/s1
InChIKeyZRQGZVYFDFBJCV-SSQCNQRLSA-N
MW447.53 g/mol
LogP1.33
Rot. Bonds9

About [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate

[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate (PubChem CID 171592344) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate.

Molecular Properties

Compound Name[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate
PubChem CID171592344
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(OC(N)=O)C12CC3CC(CC(OCCOCCO)(C3)C1)C2
InChIInChI=1S/C23H33N3O6/c24-12-17-6-16-7-18(16)26(17)20(28)19(32-21(25)29)22-8-14-5-15(9-22)11-23(10-14,13-22)31-4-3-30-2-1-27/h14-19,27H,1-11,13H2,(H2,25,29)/t14?,15?,16-,17+,18+,19?,22?,23?/m1/s1
InChIKeyZRQGZVYFDFBJCV-SSQCNQRLSA-N
XLogP1.33
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate with MolForge

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Related Compounds

(1S,5S)-2-[(2S)-2-amino-2-[(5S,7S)-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176888909
2-[[3-[1-(tert-butylcarbamoyloxy)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]ethyl (4-nitrophenyl) carbonate
CID 169223919
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2,4-diamino-4-oxobutanoate
CID 174716369
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2,4-diamino-4-oxobutanoate
CID 76684654
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
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174716342
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
CID 76684751
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-amino-4-methylsulfanylbutanoate
CID 123247658
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
CID 174716330
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-fluoro-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11419021

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate?
The IUPAC name of [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate (CID 171592344) is [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate.
What is the SMILES notation for [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate?
The canonical SMILES for [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(OC(N)=O)C12CC3CC(CC(OCCOCCO)(C3)C1)C2.
What is the InChIKey of [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate?
The InChIKey is ZRQGZVYFDFBJCV-SSQCNQRLSA-N. The full InChI is InChI=1S/C23H33N3O6/c24-12-17-6-16-7-18(16)26(17)20(28)19(32-21(25)29)22-8-14-5-15(9-22)11-23(10-14,13-22)31-4-3-30-2-1-27/h14-19,27H,1-11,13H2,(H2,25,29)/t14?,15?,16-,17+,18+,19?,22?,23?/m1/s1.
What are the key properties of [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate?
[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate has a molecular weight of 447.53 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[3-[2-(2-hydroxyethoxy)ethoxy]-1-adamantyl]-2-oxoethyl] carbamate is sourced from PubChem (CID 171592344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).