ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate

C30H31N3O6 — CID 108931586

IUPACethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1
InChIInChI=1S/C30H31N3O6/c1-3-38-30(37)39-25-15-13-22(14-16-25)28(35)31-18-23-11-7-8-12-26(23)32-29(36)24-17-27(34)33(19-24)20(2)21-9-5-4-6-10-21/h4-16,20,24H,3,17-19H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZKCJHWKJYJPPLB-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.70
Rot. Bonds9

About ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108931586) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108931586
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Nameethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1
InChIInChI=1S/C30H31N3O6/c1-3-38-30(37)39-25-15-13-22(14-16-25)28(35)31-18-23-11-7-8-12-26(23)32-29(36)24-17-27(34)33(19-24)20(2)21-9-5-4-6-10-21/h4-16,20,24H,3,17-19H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZKCJHWKJYJPPLB-UHFFFAOYSA-N
XLogP4.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate with MolForge

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Related Compounds

ethyl [4-[[2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931593
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
N-(2-benzylphenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 42916089
ethyl 4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 84899004
(3R)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40938053
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931608
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 86953047
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate (CID 108931586) is ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)cc1.
What is the InChIKey of ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is ZKCJHWKJYJPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-3-38-30(37)39-25-15-13-22(14-16-25)28(35)31-18-23-11-7-8-12-26(23)32-29(36)24-17-27(34)33(19-24)20(2)21-9-5-4-6-10-21/h4-16,20,24H,3,17-19H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 529.59 g/mol, XLogP of 4.70, 9 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-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).