methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C24H28BrN3O4 — CID 66620562

IUPACmethyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1)C(C)C
InChIInChI=1S/C24H28BrN3O4/c1-15(2)21(27-24(31)32-3)23(30)28-14-4-5-20(28)22(29)26-19-12-8-17(9-13-19)16-6-10-18(25)11-7-16/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyJJJHKUSYWIVSGJ-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.43
Rot. Bonds6

About methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620562) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID66620562
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Namemethyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1)C(C)C
InChIInChI=1S/C24H28BrN3O4/c1-15(2)21(27-24(31)32-3)23(30)28-14-4-5-20(28)22(29)26-19-12-8-17(9-13-19)16-6-10-18(25)11-7-16/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyJJJHKUSYWIVSGJ-UHFFFAOYSA-N
XLogP4.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
CID 141292314
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
methyl N-[(2S)-1-[(2S)-2-[(6-bromonaphthalen-1-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66742357
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
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
bis(methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);nonahydrate
CID 90479606

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620562) is methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(Br)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JJJHKUSYWIVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-15(2)21(27-24(31)32-3)23(30)28-14-4-5-20(28)22(29)26-19-12-8-17(9-13-19)16-6-10-18(25)11-7-16/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,26,29)(H,27,31).
What are the key properties of methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 502.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).