benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate

C30H33BrN2O6 — CID 90822156

IUPACbenzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate
SMILESCCCC(=O)C1(C(Br)C(=O)C(C)C(CC(=O)NOCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1
InChIInChI=1S/C30H33BrN2O6/c1-3-11-25(34)30(16-10-17-32-30)28(31)27(36)21(2)24(29(37)38-19-22-12-6-4-7-13-22)18-26(35)33-39-20-23-14-8-5-9-15-23/h4-10,12-17,21,24,28H,3,11,18-20H2,1-2H3,(H,33,35)
InChIKeyPLFYBEKZCNCNHG-UHFFFAOYSA-N
MW597.51 g/mol
LogP4.70
Rot. Bonds15

About benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate

benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate (PubChem CID 90822156) has the molecular formula C30H33BrN2O6 and a molecular weight of 597.51 g/mol. Its IUPAC name is benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate
PubChem CID90822156
Molecular FormulaC30H33BrN2O6
Molecular Weight597.51 g/mol
Exact Mass596.15
IUPAC Namebenzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate
SMILESCCCC(=O)C1(C(Br)C(=O)C(C)C(CC(=O)NOCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1
InChIInChI=1S/C30H33BrN2O6/c1-3-11-25(34)30(16-10-17-32-30)28(31)27(36)21(2)24(29(37)38-19-22-12-6-4-7-13-22)18-26(35)33-39-20-23-14-8-5-9-15-23/h4-10,12-17,21,24,28H,3,11,18-20H2,1-2H3,(H,33,35)
InChIKeyPLFYBEKZCNCNHG-UHFFFAOYSA-N
XLogP4.70
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate?
The IUPAC name of benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate (CID 90822156) is benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate.
What is the SMILES notation for benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate?
The canonical SMILES for benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate is CCCC(=O)C1(C(Br)C(=O)C(C)C(CC(=O)NOCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1.
What is the InChIKey of benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate?
The InChIKey is PLFYBEKZCNCNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O6/c1-3-11-25(34)30(16-10-17-32-30)28(31)27(36)21(2)24(29(37)38-19-22-12-6-4-7-13-22)18-26(35)33-39-20-23-14-8-5-9-15-23/h4-10,12-17,21,24,28H,3,11,18-20H2,1-2H3,(H,33,35).
What are the key properties of benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate?
benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate has a molecular weight of 597.51 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate is sourced from PubChem (CID 90822156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).