ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

C28H32N2O3 — CID 43954206

IUPACethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c(C)c1C(=O)OCC
InChIInChI=1S/C28H32N2O3/c1-5-18-30-22(4)25(21(3)26(30)28(32)33-6-2)27(31)29(20-24-15-11-8-12-16-24)19-17-23-13-9-7-10-14-23/h5,7-16H,1,6,17-20H2,2-4H3
InChIKeyFAAQCRAPAYSPSA-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.35
Rot. Bonds10

About ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954206) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954206
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nameethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c(C)c1C(=O)OCC
InChIInChI=1S/C28H32N2O3/c1-5-18-30-22(4)25(21(3)26(30)28(32)33-6-2)27(31)29(20-24-15-11-8-12-16-24)19-17-23-13-9-7-10-14-23/h5,7-16H,1,6,17-20H2,2-4H3
InChIKeyFAAQCRAPAYSPSA-UHFFFAOYSA-N
XLogP5.35
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954206) is ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is FAAQCRAPAYSPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-18-30-22(4)25(21(3)26(30)28(32)33-6-2)27(31)29(20-24-15-11-8-12-16-24)19-17-23-13-9-7-10-14-23/h5,7-16H,1,6,17-20H2,2-4H3.
What are the key properties of ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(2-phenylethyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).