[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

C23H24N2O4 — CID 8525628

IUPAC[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C23H24N2O4/c1-14(2)23(4,13-24)25-22(27)15(3)29-20(26)11-17-12-28-19-10-9-16-7-5-6-8-18(16)21(17)19/h5-10,12,14-15H,11H2,1-4H3,(H,25,27)/t15-,23-/m1/s1
InChIKeyCFFNKTSSJHSUQZ-IQMFZBJNSA-N
MW392.46 g/mol
LogP4.11
Rot. Bonds6

About [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 8525628) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID8525628
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C23H24N2O4/c1-14(2)23(4,13-24)25-22(27)15(3)29-20(26)11-17-12-28-19-10-9-16-7-5-6-8-18(16)21(17)19/h5-10,12,14-15H,11H2,1-4H3,(H,25,27)/t15-,23-/m1/s1
InChIKeyCFFNKTSSJHSUQZ-IQMFZBJNSA-N
XLogP4.11
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 55420637
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901784
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737731
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737744
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901535
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737771
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737741
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901769
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 4288026
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 8525628) is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cc1coc2ccc3ccccc3c12.
What is the InChIKey of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is CFFNKTSSJHSUQZ-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14(2)23(4,13-24)25-22(27)15(3)29-20(26)11-17-12-28-19-10-9-16-7-5-6-8-18(16)21(17)19/h5-10,12,14-15H,11H2,1-4H3,(H,25,27)/t15-,23-/m1/s1.
What are the key properties of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 392.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 8525628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).