(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H33N3O8 — CID 169446274

IUPAC(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O[C@H]4O[C@@H](C(=O)O)[C@H](O)C(O)[C@@H]4O)(C3)C1)C2
InChIInChI=1S/C24H33N3O8/c25-8-13-2-12-3-14(12)27(13)20(31)19(26)23-4-10-1-11(5-23)7-24(6-10,9-23)35-22-17(30)15(28)16(29)18(34-22)21(32)33/h10-19,22,28-30H,1-7,9,26H2,(H,32,33)/t10-,11+,12-,13+,14+,15?,16-,17+,18-,19-,22-,23?,24?/m1/s1
InChIKeyIWDFVSVSIHFEPM-YSACMFBBSA-N
MW491.54 g/mol
LogP-0.93
Rot. Bonds5

About (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169446274) has the molecular formula C24H33N3O8 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169446274
Molecular FormulaC24H33N3O8
Molecular Weight491.54 g/mol
Exact Mass491.23
IUPAC Name(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O[C@H]4O[C@@H](C(=O)O)[C@H](O)C(O)[C@@H]4O)(C3)C1)C2
InChIInChI=1S/C24H33N3O8/c25-8-13-2-12-3-14(12)27(13)20(31)19(26)23-4-10-1-11(5-23)7-24(6-10,9-23)35-22-17(30)15(28)16(29)18(34-22)21(32)33/h10-19,22,28-30H,1-7,9,26H2,(H,32,33)/t10-,11+,12-,13+,14+,15?,16-,17+,18-,19-,22-,23?,24?/m1/s1
InChIKeyIWDFVSVSIHFEPM-YSACMFBBSA-N
XLogP-0.93
TPSA186.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169446274) is (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O[C@H]4O[C@@H](C(=O)O)[C@H](O)C(O)[C@@H]4O)(C3)C1)C2.
What is the InChIKey of (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IWDFVSVSIHFEPM-YSACMFBBSA-N. The full InChI is InChI=1S/C24H33N3O8/c25-8-13-2-12-3-14(12)27(13)20(31)19(26)23-4-10-1-11(5-23)7-24(6-10,9-23)35-22-17(30)15(28)16(29)18(34-22)21(32)33/h10-19,22,28-30H,1-7,9,26H2,(H,32,33)/t10-,11+,12-,13+,14+,15?,16-,17+,18-,19-,22-,23?,24?/m1/s1.
What are the key properties of (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of -0.93, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169446274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).