(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide

C18H23BrFNO3 — CID 147995480

IUPAC(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(C)=O
InChIInChI=1S/C18H23BrFNO3/c1-4-11(2)16(18(24)21-10-12(3)22)9-15(23)7-13-5-6-14(19)8-17(13)20/h5-6,8,11,16H,4,7,9-10H2,1-3H3,(H,21,24)/t11-,16-/m0/s1
InChIKeyIVXNZGYJAPUCNE-ZBEGNZNMSA-N
MW400.29 g/mol
LogP3.46
Rot. Bonds9

About (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide

(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide (PubChem CID 147995480) has the molecular formula C18H23BrFNO3 and a molecular weight of 400.29 g/mol. Its IUPAC name is (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide.

Molecular Properties

Compound Name(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide
PubChem CID147995480
Molecular FormulaC18H23BrFNO3
Molecular Weight400.29 g/mol
Exact Mass399.08
IUPAC Name(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(C)=O
InChIInChI=1S/C18H23BrFNO3/c1-4-11(2)16(18(24)21-10-12(3)22)9-15(23)7-13-5-6-14(19)8-17(13)20/h5-6,8,11,16H,4,7,9-10H2,1-3H3,(H,21,24)/t11-,16-/m0/s1
InChIKeyIVXNZGYJAPUCNE-ZBEGNZNMSA-N
XLogP3.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide?
The IUPAC name of (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide (CID 147995480) is (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide.
What is the SMILES notation for (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide?
The canonical SMILES for (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide is CC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(C)=O.
What is the InChIKey of (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide?
The InChIKey is IVXNZGYJAPUCNE-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H23BrFNO3/c1-4-11(2)16(18(24)21-10-12(3)22)9-15(23)7-13-5-6-14(19)8-17(13)20/h5-6,8,11,16H,4,7,9-10H2,1-3H3,(H,21,24)/t11-,16-/m0/s1.
What are the key properties of (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide?
(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide has a molecular weight of 400.29 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide is sourced from PubChem (CID 147995480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).