[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate

C24H24N2O4 — CID 7203914

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C24H24N2O4/c1-17(22(28)26-24(16-25)14-6-3-7-15-24)30-23(29)20-12-10-19(11-13-20)21(27)18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-15H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyGFYKXDUCDXLNAV-QGZVFWFLSA-N
MW404.47 g/mol
LogP3.81
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate (PubChem CID 7203914) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
PubChem CID7203914
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C24H24N2O4/c1-17(22(28)26-24(16-25)14-6-3-7-15-24)30-23(29)20-12-10-19(11-13-20)21(27)18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-15H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyGFYKXDUCDXLNAV-QGZVFWFLSA-N
XLogP3.81
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate with MolForge

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838459
[(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
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197171
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate (CID 7203914) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate is C[C@@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The InChIKey is GFYKXDUCDXLNAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17(22(28)26-24(16-25)14-6-3-7-15-24)30-23(29)20-12-10-19(11-13-20)21(27)18-8-4-2-5-9-18/h2,4-5,8-13,17H,3,6-7,14-15H2,1H3,(H,26,28)/t17-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate has a molecular weight of 404.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate is sourced from PubChem (CID 7203914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).