(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H31N3O2 — CID 139418247

IUPAC(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CC2CC(C)(O)CC([C@H](N)C(=O)N3C4C(C)C4C[C@H]3C#N)(C1)C2
InChIInChI=1S/C20H31N3O2/c1-11-4-13-7-19(3,25)10-20(6-11,8-13)17(22)18(24)23-14(9-21)5-15-12(2)16(15)23/h11-17,25H,4-8,10,22H2,1-3H3/t11?,12?,13?,14-,15?,16?,17+,19?,20?/m0/s1
InChIKeyQOJFIYHZCOXDRW-JDRFGCILSA-N
MW345.49 g/mol
LogP2.04
Rot. Bonds2

About (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 139418247) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID139418247
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CC2CC(C)(O)CC([C@H](N)C(=O)N3C4C(C)C4C[C@H]3C#N)(C1)C2
InChIInChI=1S/C20H31N3O2/c1-11-4-13-7-19(3,25)10-20(6-11,8-13)17(22)18(24)23-14(9-21)5-15-12(2)16(15)23/h11-17,25H,4-8,10,22H2,1-3H3/t11?,12?,13?,14-,15?,16?,17+,19?,20?/m0/s1
InChIKeyQOJFIYHZCOXDRW-JDRFGCILSA-N
XLogP2.04
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 148910209
(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-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
CID 123382542
(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-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70812237
(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
2-[1-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-3-bicyclo[3.3.1]nonanyl]ethyl 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 123952806
(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
2-[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]-2-(dimethylamino)acetic acid
CID 174784163

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 139418247) is (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC1CC2CC(C)(O)CC([C@H](N)C(=O)N3C4C(C)C4C[C@H]3C#N)(C1)C2.
What is the InChIKey of (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QOJFIYHZCOXDRW-JDRFGCILSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-11-4-13-7-19(3,25)10-20(6-11,8-13)17(22)18(24)23-14(9-21)5-15-12(2)16(15)23/h11-17,25H,4-8,10,22H2,1-3H3/t11?,12?,13?,14-,15?,16?,17+,19?,20?/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 345.49 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 139418247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).