[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate

C23H34N4O3S — CID 76684751

IUPAC[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OC12CC3CC(C1)CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2
InChIInChI=1S/C23H34N4O3S/c1-31-3-2-17(25)21(29)30-23-9-13-4-14(10-23)8-22(7-13,12-23)19(26)20(28)27-16(11-24)5-15-6-18(15)27/h13-19H,2-10,12,25-26H2,1H3/t13?,14?,15-,16+,17-,18+,19-,22?,23?/m1/s1
InChIKeyIVDOSPPHHNUICE-GNKXYQRJSA-N
MW446.62 g/mol
LogP1.79
Rot. Bonds7

About [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate

[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate (PubChem CID 76684751) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
PubChem CID76684751
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OC12CC3CC(C1)CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2
InChIInChI=1S/C23H34N4O3S/c1-31-3-2-17(25)21(29)30-23-9-13-4-14(10-23)8-22(7-13,12-23)19(26)20(28)27-16(11-24)5-15-6-18(15)27/h13-19H,2-10,12,25-26H2,1H3/t13?,14?,15-,16+,17-,18+,19-,22?,23?/m1/s1
InChIKeyIVDOSPPHHNUICE-GNKXYQRJSA-N
XLogP1.79
TPSA122.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-amino-4-methylsulfanylbutanoate
CID 123247658
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2,4-diamino-4-oxobutanoate
CID 174716369
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2,4-diamino-4-oxobutanoate
CID 76684654
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
CID 174716330
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 76684464
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174716342
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 76684992
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate
CID 123936414
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)-2-(methylamino)propanoate
CID 174716371
(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
(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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate (CID 76684751) is [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate is CSCC[C@@H](N)C(=O)OC12CC3CC(C1)CC([C@H](N)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2.
What is the InChIKey of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is IVDOSPPHHNUICE-GNKXYQRJSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-31-3-2-17(25)21(29)30-23-9-13-4-14(10-23)8-22(7-13,12-23)19(26)20(28)27-16(11-24)5-15-6-18(15)27/h13-19H,2-10,12,25-26H2,1H3/t13?,14?,15-,16+,17-,18+,19-,22?,23?/m1/s1.
What are the key properties of [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate?
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 446.62 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 76684751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).