S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate

C27H41BrFNO3S — CID 139701626

IUPACS-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate
SMILESCCC(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)CC)C(=O)C(C)C(C)CC)c(F)cc1Br
InChIInChI=1S/C27H41BrFNO3S/c1-10-15(4)18(7)25(31)30(26(32)19(8)16(5)11-2)23-14-24(21(28)13-22(23)29)34-27(33)20(9)17(6)12-3/h13-20H,10-12H2,1-9H3
InChIKeyPIHUQJLKHLDMRZ-UHFFFAOYSA-N
MW558.60 g/mol
LogP8.11
Rot. Bonds11

About S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate

S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate (PubChem CID 139701626) has the molecular formula C27H41BrFNO3S and a molecular weight of 558.60 g/mol. Its IUPAC name is S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate.

Molecular Properties

Compound NameS-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate
PubChem CID139701626
Molecular FormulaC27H41BrFNO3S
Molecular Weight558.60 g/mol
Exact Mass557.20
IUPAC NameS-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate
SMILESCCC(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)CC)C(=O)C(C)C(C)CC)c(F)cc1Br
InChIInChI=1S/C27H41BrFNO3S/c1-10-15(4)18(7)25(31)30(26(32)19(8)16(5)11-2)23-14-24(21(28)13-22(23)29)34-27(33)20(9)17(6)12-3/h13-20H,10-12H2,1-9H3
InChIKeyPIHUQJLKHLDMRZ-UHFFFAOYSA-N
XLogP8.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate
CID 139701613
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
5-amino-2-bromo-4-fluoro-N-(3-methylpentan-2-yl)benzamide
CID 62816658
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
(2S,3S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,3-dimethylpentanamide
CID 166372216
2-(2-bromo-4,5-difluorophenyl)butanoic acid
CID 130134766
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,3-dimethylpentanamide
CID 119764798

Frequently Asked Questions

What is the IUPAC name of S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate?
The IUPAC name of S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate (CID 139701626) is S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate.
What is the SMILES notation for S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate?
The canonical SMILES for S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate is CCC(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)CC)C(=O)C(C)C(C)CC)c(F)cc1Br.
What is the InChIKey of S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate?
The InChIKey is PIHUQJLKHLDMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BrFNO3S/c1-10-15(4)18(7)25(31)30(26(32)19(8)16(5)11-2)23-14-24(21(28)13-22(23)29)34-27(33)20(9)17(6)12-3/h13-20H,10-12H2,1-9H3.
What are the key properties of S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate?
S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate has a molecular weight of 558.60 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate is sourced from PubChem (CID 139701626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).