methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate

C33H38N2O4 — CID 23911878

IUPACmethyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(C(=O)CC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-33(2,3)22-26(36)35-29(25-18-12-7-13-19-25)28(32(38)39-4)27(24-16-10-6-11-17-24)30(35)31(37)34-21-20-23-14-8-5-9-15-23/h5-19,27-30H,20-22H2,1-4H3,(H,34,37)
InChIKeyJPXUXFVUTDXXPL-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.31
Rot. Bonds8

About methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate

methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23911878) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23911878
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Namemethyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(C(=O)CC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-33(2,3)22-26(36)35-29(25-18-12-7-13-19-25)28(32(38)39-4)27(24-16-10-6-11-17-24)30(35)31(37)34-21-20-23-14-8-5-9-15-23/h5-19,27-30H,20-22H2,1-4H3,(H,34,37)
InChIKeyJPXUXFVUTDXXPL-UHFFFAOYSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-diphenyl-1-(2-phenylacetyl)-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
CID 23905057
methyl 1-(4-fluorobenzoyl)-2,4-diphenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
CID 23932543
methyl 5-(cyclopropylmethylcarbamoyl)-1-(morpholine-4-carbonyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23741153
ethyl 4-[[4-methoxycarbonyl-3,5-diphenyl-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 23989361
methyl 1-(benzenesulfonyl)-5-(cyclopropylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
CID 23850457
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
2-(cyclopropanecarbonyl)-N-(2-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 86809220
(2S,4R)-1-acetyl-4-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 91982515
methyl (1S,4R)-3-(3-phenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51354593

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate (CID 23911878) is methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(C(=O)CC(C)(C)C)C1c1ccccc1.
What is the InChIKey of methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is JPXUXFVUTDXXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-33(2,3)22-26(36)35-29(25-18-12-7-13-19-25)28(32(38)39-4)27(24-16-10-6-11-17-24)30(35)31(37)34-21-20-23-14-8-5-9-15-23/h5-19,27-30H,20-22H2,1-4H3,(H,34,37).
What are the key properties of methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-dimethylbutanoyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23911878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).