[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C22H26N2O4 — CID 7617852

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)coc2c1C
InChIInChI=1S/C22H26N2O4/c1-14-7-8-18-17(12-27-20(18)15(14)2)11-19(25)28-16(3)21(26)24-22(13-23)9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeySNARYDODLVOHQU-INIZCTEOSA-N
MW382.46 g/mol
LogP3.87
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617852) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617852
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)coc2c1C
InChIInChI=1S/C22H26N2O4/c1-14-7-8-18-17(12-27-20(18)15(14)2)11-19(25)28-16(3)21(26)24-22(13-23)9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeySNARYDODLVOHQU-INIZCTEOSA-N
XLogP3.87
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617827
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984198
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837951
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 24981742
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate
CID 55767868
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471915
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617852) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)coc2c1C.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is SNARYDODLVOHQU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-7-8-18-17(12-27-20(18)15(14)2)11-19(25)28-16(3)21(26)24-22(13-23)9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 382.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).