(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C22H28N4O3S — CID 25232038

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13-,14?,16?,17?,18+,20+,21+/m1/s1
InChIKeyDLLXOAKRGQJFEO-JBXKLFHSSA-N
MW428.56 g/mol
LogP1.68
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 25232038) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID25232038
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13-,14?,16?,17?,18+,20+,21+/m1/s1
InChIKeyDLLXOAKRGQJFEO-JBXKLFHSSA-N
XLogP1.68
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 25232038) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CS(=O)(=O)c1ccc(N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)cc1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is DLLXOAKRGQJFEO-JBXKLFHSSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13-,14?,16?,17?,18+,20+,21+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 25232038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).