[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

C28H27N3O5 — CID 108929041

IUPAC[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2)c1
InChIInChI=1S/C28H27N3O5/c1-19(32)36-25-12-6-10-22(14-25)28(35)30-24-11-5-9-21(13-24)16-29-27(34)23-15-26(33)31(18-23)17-20-7-3-2-4-8-20/h2-14,23H,15-18H2,1H3,(H,29,34)(H,30,35)
InChIKeyWBZQCWBPMHOCLL-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.53
Rot. Bonds8

About [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108929041) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108929041
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2)c1
InChIInChI=1S/C28H27N3O5/c1-19(32)36-25-12-6-10-22(14-25)28(35)30-24-11-5-9-21(13-24)16-29-27(34)23-15-26(33)31(18-23)17-20-7-3-2-4-8-20/h2-14,23H,15-18H2,1H3,(H,29,34)(H,30,35)
InChIKeyWBZQCWBPMHOCLL-UHFFFAOYSA-N
XLogP3.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929042
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
N-[2-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108925934
[3-[[3-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928999
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929319
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764
3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 166178785

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108929041) is [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2)c1.
What is the InChIKey of [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is WBZQCWBPMHOCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-19(32)36-25-12-6-10-22(14-25)28(35)30-24-11-5-9-21(13-24)16-29-27(34)23-15-26(33)31(18-23)17-20-7-3-2-4-8-20/h2-14,23H,15-18H2,1H3,(H,29,34)(H,30,35).
What are the key properties of [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 485.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108929041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).