methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

C29H27BrN2O4 — CID 23850873

IUPACmethyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccccc1Br
InChIInChI=1S/C29H27BrN2O4/c1-3-18-31-27(33)26-23(19-12-6-4-7-13-19)24(29(35)36-2)25(20-14-8-5-9-15-20)32(26)28(34)21-16-10-11-17-22(21)30/h3-17,23-26H,1,18H2,2H3,(H,31,33)
InChIKeyQICZCKRXIFGUGN-UHFFFAOYSA-N
MW547.45 g/mol
LogP4.89
Rot. Bonds7

About methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23850873) has the molecular formula C29H27BrN2O4 and a molecular weight of 547.45 g/mol. Its IUPAC name is methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23850873
Molecular FormulaC29H27BrN2O4
Molecular Weight547.45 g/mol
Exact Mass546.12
IUPAC Namemethyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccccc1Br
InChIInChI=1S/C29H27BrN2O4/c1-3-18-31-27(33)26-23(19-12-6-4-7-13-19)24(29(35)36-2)25(20-14-8-5-9-15-20)32(26)28(34)21-16-10-11-17-22(21)30/h3-17,23-26H,1,18H2,2H3,(H,31,33)
InChIKeyQICZCKRXIFGUGN-UHFFFAOYSA-N
XLogP4.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
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 methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (CID 23850873) is methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is C=CCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1ccccc1Br.
What is the InChIKey of methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is QICZCKRXIFGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O4/c1-3-18-31-27(33)26-23(19-12-6-4-7-13-19)24(29(35)36-2)25(20-14-8-5-9-15-20)32(26)28(34)21-16-10-11-17-22(21)30/h3-17,23-26H,1,18H2,2H3,(H,31,33).
What are the key properties of methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 547.45 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23850873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).