2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate

C33H38BrNO5S2 — CID 42602520

IUPAC2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C33H38BrNO5S2/c1-23-5-13-28(14-6-23)41-21-27(22-42-29-15-7-24(2)8-16-29)30(36)25-9-11-26(12-10-25)31(37)35-17-18-39-19-20-40-32(38)33(3,4)34/h5-16,27H,17-22H2,1-4H3,(H,35,37)
InChIKeyAEXBEGVWABUQJL-UHFFFAOYSA-N
MW672.71 g/mol
LogP7.15
Rot. Bonds16

About 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate

2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 42602520) has the molecular formula C33H38BrNO5S2 and a molecular weight of 672.71 g/mol. Its IUPAC name is 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID42602520
Molecular FormulaC33H38BrNO5S2
Molecular Weight672.71 g/mol
Exact Mass671.14
IUPAC Name2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C33H38BrNO5S2/c1-23-5-13-28(14-6-23)41-21-27(22-42-29-15-7-24(2)8-16-29)30(36)25-9-11-26(12-10-25)31(37)35-17-18-39-19-20-40-32(38)33(3,4)34/h5-16,27H,17-22H2,1-4H3,(H,35,37)
InChIKeyAEXBEGVWABUQJL-UHFFFAOYSA-N
XLogP7.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59319483
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 139307165
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
CID 129133580
N-(2-aminooxyethyl)-4-methylbenzamide
CID 39239063
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzamide
CID 161343746
N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide
CID 139307078
[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl] thiohypochlorite
CID 144680353
4-methyl-N-[2-(2-propoxyethylamino)ethyl]benzamide
CID 106451707
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate (CID 42602520) is 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate is Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOC(=O)C(C)(C)Br)cc2)cc1.
What is the InChIKey of 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is AEXBEGVWABUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrNO5S2/c1-23-5-13-28(14-6-23)41-21-27(22-42-29-15-7-24(2)8-16-29)30(36)25-9-11-26(12-10-25)31(37)35-17-18-39-19-20-40-32(38)33(3,4)34/h5-16,27H,17-22H2,1-4H3,(H,35,37).
What are the key properties of 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate?
2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 672.71 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 42602520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).