(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H32N4O — CID 25232218

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2
InChIInChI=1S/C20H32N4O/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24/h12-19H,3-10,22H2,1-2H3/t12-,13?,15?,16?,17+,18+,19+/m1/s1
InChIKeyZYUOVKSZBLSPGI-GNPLOMRCSA-N
MW344.50 g/mol
LogP2.26
Rot. Bonds5

About (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 25232218) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID25232218
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2
InChIInChI=1S/C20H32N4O/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24/h12-19H,3-10,22H2,1-2H3/t12-,13?,15?,16?,17+,18+,19+/m1/s1
InChIKeyZYUOVKSZBLSPGI-GNPLOMRCSA-N
XLogP2.26
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

2-[2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410317
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 68772759
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
2-[2-amino-2-[8-[3-(dimethylamino)oxiran-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90694294
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
3-[1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide;3-[1-amino-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 159183263
2-[(2S)-2-amino-2-[(5S)-8-(thiophene-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90842677
2-[2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74411249
2-[(2S)-2-amino-2-[(5R)-8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 91465116
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(pyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 25233987

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 25232218) is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCC(CC)N1C2CCC1CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]3C[C@@H]31)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is ZYUOVKSZBLSPGI-GNPLOMRCSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-14(4-2)23-15-5-6-16(23)9-13(8-15)19(22)20(25)24-17(11-21)7-12-10-18(12)24/h12-19H,3-10,22H2,1-2H3/t12-,13?,15?,16?,17+,18+,19+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 344.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 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-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 25232218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).