methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate

C31H33BrN2O5 — CID 23737546

IUPACmethyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(C)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H33BrN2O5/c1-18-6-10-21(11-7-18)17-33-29(35)27-20(3)26(31(37)39-5)28(23-14-15-25(38-4)24(32)16-23)34(27)30(36)22-12-8-19(2)9-13-22/h6-16,20,26-28H,17H2,1-5H3,(H,33,35)
InChIKeyMACISBVTVQNUGZ-UHFFFAOYSA-N
MW593.52 g/mol
LogP5.38
Rot. Bonds7

About methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate

methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 23737546) has the molecular formula C31H33BrN2O5 and a molecular weight of 593.52 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID23737546
Molecular FormulaC31H33BrN2O5
Molecular Weight593.52 g/mol
Exact Mass592.16
IUPAC Namemethyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(C)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H33BrN2O5/c1-18-6-10-21(11-7-18)17-33-29(35)27-20(3)26(31(37)39-5)28(23-14-15-25(38-4)24(32)16-23)34(27)30(36)22-12-8-19(2)9-13-22/h6-16,20,26-28H,17H2,1-5H3,(H,33,35)
InChIKeyMACISBVTVQNUGZ-UHFFFAOYSA-N
XLogP5.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
(3-bromo-4-methoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909204
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 23828773
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
ethyl 1-(3-cyclopentylpropanoyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-phenylpyrrolidine-3-carboxylate
CID 23737411
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 23737546) is methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is COC(=O)C1C(C)C(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is MACISBVTVQNUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O5/c1-18-6-10-21(11-7-18)17-33-29(35)27-20(3)26(31(37)39-5)28(23-14-15-25(38-4)24(32)16-23)34(27)30(36)22-12-8-19(2)9-13-22/h6-16,20,26-28H,17H2,1-5H3,(H,33,35).
What are the key properties of methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 593.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23737546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).