[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C24H27NO4 — CID 7727421

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)CN2CCCCCC2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-17-7-11-19(12-8-17)23(28)24(20-13-9-18(2)10-14-20)29-22(27)16-25-15-5-3-4-6-21(25)26/h7-14,24H,3-6,15-16H2,1-2H3/t24-/m0/s1
InChIKeyRHWQAZCXIJSTBC-DEOSSOPVSA-N
MW393.48 g/mol
LogP4.17
Rot. Bonds6

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727421) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727421
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)CN2CCCCCC2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27NO4/c1-17-7-11-19(12-8-17)23(28)24(20-13-9-18(2)10-14-20)29-22(27)16-25-15-5-3-4-6-21(25)26/h7-14,24H,3-6,15-16H2,1-2H3/t24-/m0/s1
InChIKeyRHWQAZCXIJSTBC-DEOSSOPVSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
CID 42945150
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
CID 55311890
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7783066
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 42900132
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727421) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is Cc1ccc(C(=O)[C@@H](OC(=O)CN2CCCCCC2=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is RHWQAZCXIJSTBC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-7-11-19(12-8-17)23(28)24(20-13-9-18(2)10-14-20)29-22(27)16-25-15-5-3-4-6-21(25)26/h7-14,24H,3-6,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 393.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).