ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C28H32N2O5 — CID 23860843

IUPACethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccc(C)c3)C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C28H32N2O5/c1-3-35-28(34)20-13-15-23(16-14-20)30-25(31)18-24(27(30)33)29(22-11-6-4-5-7-12-22)26(32)21-10-8-9-19(2)17-21/h8-10,13-17,22,24H,3-7,11-12,18H2,1-2H3
InChIKeyWSLLXKTXZNBXIQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23860843) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23860843
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nameethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccc(C)c3)C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C28H32N2O5/c1-3-35-28(34)20-13-15-23(16-14-20)30-25(31)18-24(27(30)33)29(22-11-6-4-5-7-12-22)26(32)21-10-8-9-19(2)17-21/h8-10,13-17,22,24H,3-7,11-12,18H2,1-2H3
InChIKeyWSLLXKTXZNBXIQ-UHFFFAOYSA-N
XLogP4.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
ethyl 4-[3-[(3-methylbenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944573
N-cyclopentyl-3-methoxy-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23745191
N-cycloheptyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23916411
ethyl 4-[3-[cyclopropyl-(2-phenoxyacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970977
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cycloheptyl-4-methylbenzamide
CID 23944596
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-4-methylbenzamide
CID 23832421
N-cycloheptyl-4-fluoro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23972519
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cycloheptyl-3-methoxybenzamide
CID 23888438
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528
ethyl 4-[3-[cyclohexanecarbonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23971076
2-chloro-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 91691056

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23860843) is ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3cccc(C)c3)C3CCCCCC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WSLLXKTXZNBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-35-28(34)20-13-15-23(16-14-20)30-25(31)18-24(27(30)33)29(22-11-6-4-5-7-12-22)26(32)21-10-8-9-19(2)17-21/h8-10,13-17,22,24H,3-7,11-12,18H2,1-2H3.
What are the key properties of ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 476.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23860843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).