(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C18H25N3O2 — CID 46213317

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILES[2H]C1([2H])[C@@H](C#N)N(C(=O)[C@@H](N)C23CC4CC(CC(O)(C4)C2)C3)[C@@]2([2H])C[C@@]12[2H]
InChIInChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1/i2D2,12D,14D
InChIKeyQGJUIPDUBHWZPV-HYJSNYBWSA-N
MW319.44 g/mol
LogP1.16
Rot. Bonds2

About (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 46213317) has the molecular formula C18H25N3O2 and a molecular weight of 319.44 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID46213317
Molecular FormulaC18H25N3O2
Molecular Weight319.44 g/mol
Exact Mass319.22
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILES[2H]C1([2H])[C@@H](C#N)N(C(=O)[C@@H](N)C23CC4CC(CC(O)(C4)C2)C3)[C@@]2([2H])C[C@@]12[2H]
InChIInChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1/i2D2,12D,14D
InChIKeyQGJUIPDUBHWZPV-HYJSNYBWSA-N
XLogP1.16
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-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

(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
(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;dihydrate;hydrochloride
CID 56953550
(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-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(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
(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
CID 163846804
(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
(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-pyrrolidin-1-ylethanone
CID 11173505
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 175673320
tris((1S,3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);tert-butyl N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate;hydrate;dihydrochloride
CID 162223759

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 46213317) is (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile is [2H]C1([2H])[C@@H](C#N)N(C(=O)[C@@H](N)C23CC4CC(CC(O)(C4)C2)C3)[C@@]2([2H])C[C@@]12[2H].
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QGJUIPDUBHWZPV-HYJSNYBWSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1/i2D2,12D,14D.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 319.44 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 46213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).