(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C24H35N3O7 — CID 169442321

IUPAC(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](NC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H35N3O7/c25-8-14-2-13-3-15(13)27(14)22(32)20(26-21-19(31)18(30)17(29)16(9-28)34-21)23-4-11-1-12(5-23)7-24(33,6-11)10-23/h11-21,26,28-31,33H,1-7,9-10H2/t11-,12+,13-,14+,15+,16-,17-,18-,19-,20+,21?,23?,24?/m1/s1
InChIKeyORGMMWZWULOHLU-SRBIHFFFSA-N
MW477.56 g/mol
LogP-1.41
Rot. Bonds5

About (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 169442321) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID169442321
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](NC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H35N3O7/c25-8-14-2-13-3-15(13)27(14)22(32)20(26-21-19(31)18(30)17(29)16(9-28)34-21)23-4-11-1-12(5-23)7-24(33,6-11)10-23/h11-21,26,28-31,33H,1-7,9-10H2/t11-,12+,13-,14+,15+,16-,17-,18-,19-,20+,21?,23?,24?/m1/s1
InChIKeyORGMMWZWULOHLU-SRBIHFFFSA-N
XLogP-1.41
TPSA166.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
N-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 118066004
(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70938221
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
(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
(1S,3S,5S)-2-[(2R)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 24766013
(1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 11751171
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 169442321) is (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H](NC1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is ORGMMWZWULOHLU-SRBIHFFFSA-N. The full InChI is InChI=1S/C24H35N3O7/c25-8-14-2-13-3-15(13)27(14)22(32)20(26-21-19(31)18(30)17(29)16(9-28)34-21)23-4-11-1-12(5-23)7-24(33,6-11)10-23/h11-21,26,28-31,33H,1-7,9-10H2/t11-,12+,13-,14+,15+,16-,17-,18-,19-,20+,21?,23?,24?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 477.56 g/mol, XLogP of -1.41, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2R)-2-[(5R,7S)-3-hydroxy-1-adamantyl]-2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 169442321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).