tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate

C29H26Br2N2O5 — CID 166345593

IUPACtert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(N2CCC(NC(=O)c3ccccc3C(=O)c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C29H26Br2N2O5/c1-29(2,3)38-28(37)18-14-20(31)16-21(15-18)33-13-12-24(27(33)36)32-26(35)23-7-5-4-6-22(23)25(34)17-8-10-19(30)11-9-17/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35)
InChIKeySLXWKTOZGFDQAX-UHFFFAOYSA-N
MW642.34 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate

tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 166345593) has the molecular formula C29H26Br2N2O5 and a molecular weight of 642.34 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID166345593
Molecular FormulaC29H26Br2N2O5
Molecular Weight642.34 g/mol
Exact Mass640.02
IUPAC Nametert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(N2CCC(NC(=O)c3ccccc3C(=O)c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C29H26Br2N2O5/c1-29(2,3)38-28(37)18-14-20(31)16-21(15-18)33-13-12-24(27(33)36)32-26(35)23-7-5-4-6-22(23)25(34)17-8-10-19(30)11-9-17/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35)
InChIKeySLXWKTOZGFDQAX-UHFFFAOYSA-N
XLogP5.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate (CID 166345593) is tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate is CC(C)(C)OC(=O)c1cc(Br)cc(N2CCC(NC(=O)c3ccccc3C(=O)c3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is SLXWKTOZGFDQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Br2N2O5/c1-29(2,3)38-28(37)18-14-20(31)16-21(15-18)33-13-12-24(27(33)36)32-26(35)23-7-5-4-6-22(23)25(34)17-8-10-19(30)11-9-17/h4-11,14-16,24H,12-13H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate?
tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 642.34 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[3-[[2-(4-bromobenzoyl)benzoyl]amino]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 166345593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).