methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate

C24H28BrN3O4 — CID 91481115

IUPACmethyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CCCC1C(=O)N(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H28BrN3O4/c1-17(16-26-24(31)32-2)15-22(29)27-14-6-9-21(27)23(30)28(25)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,26,31)
InChIKeyYKLGMMVTOBBTBF-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.37
Rot. Bonds7

About methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate

methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate (PubChem CID 91481115) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate
PubChem CID91481115
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Namemethyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CCCC1C(=O)N(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H28BrN3O4/c1-17(16-26-24(31)32-2)15-22(29)27-14-6-9-21(27)23(30)28(25)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,26,31)
InChIKeyYKLGMMVTOBBTBF-UHFFFAOYSA-N
XLogP4.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095
methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66788413
N,N-dimethyl-1-(3-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 86866237
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 46120119
methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66790143
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 164643870
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate?
The IUPAC name of methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate (CID 91481115) is methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate is COC(=O)NCC(C)CC(=O)N1CCCC1C(=O)N(Br)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate?
The InChIKey is YKLGMMVTOBBTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-17(16-26-24(31)32-2)15-22(29)27-14-6-9-21(27)23(30)28(25)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3,(H,26,31).
What are the key properties of methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate?
methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate has a molecular weight of 502.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutyl]carbamate is sourced from PubChem (CID 91481115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).