[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H26N2O5 — CID 8731900

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H26N2O5/c1-14(20(26)22-16-6-4-2-3-5-7-16)28-21(27)15-8-10-17(11-9-15)23-18(24)12-13-19(23)25/h8-11,14,16H,2-7,12-13H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyXGAYRKLMSNGXLJ-CQSZACIVSA-N
MW386.45 g/mol
LogP2.72
Rot. Bonds5

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 8731900) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID8731900
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H26N2O5/c1-14(20(26)22-16-6-4-2-3-5-7-16)28-21(27)15-8-10-17(11-9-15)23-18(24)12-13-19(23)25/h8-11,14,16H,2-7,12-13H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyXGAYRKLMSNGXLJ-CQSZACIVSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731969
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 8731900) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is XGAYRKLMSNGXLJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(20(26)22-16-6-4-2-3-5-7-16)28-21(27)15-8-10-17(11-9-15)23-18(24)12-13-19(23)25/h8-11,14,16H,2-7,12-13H2,1H3,(H,22,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8731900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).