ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate

C25H29N3O6 — CID 108931593

IUPACethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C25H29N3O6/c1-4-33-25(32)34-20-11-9-17(10-12-20)24(31)27-21-8-6-5-7-18(21)14-26-23(30)19-13-22(29)28(15-19)16(2)3/h5-12,16,19H,4,13-15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyBIOPCLWIVJCCGS-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.35
Rot. Bonds8

About ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931593) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931593
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nameethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C25H29N3O6/c1-4-33-25(32)34-20-11-9-17(10-12-20)24(31)27-21-8-6-5-7-18(21)14-26-23(30)19-13-22(29)28(15-19)16(2)3/h5-12,16,19H,4,13-15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyBIOPCLWIVJCCGS-UHFFFAOYSA-N
XLogP3.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931586
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
ethyl [4-[[2-[[[(E)-3-methylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931861
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108931593) is ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)C2CC(=O)N(C(C)C)C2)cc1.
What is the InChIKey of ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is BIOPCLWIVJCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-4-33-25(32)34-20-11-9-17(10-12-20)24(31)27-21-8-6-5-7-18(21)14-26-23(30)19-13-22(29)28(15-19)16(2)3/h5-12,16,19H,4,13-15H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 467.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).