N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide

C31H33NO4S2 — CID 129133580

IUPACN-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
SMILESCC(=O)CC(NC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CSc2ccc(C)cc2)cc1)C(C)=O
InChIInChI=1S/C31H33NO4S2/c1-20-5-13-27(14-6-20)37-18-26(19-38-28-15-7-21(2)8-16-28)30(35)24-9-11-25(12-10-24)31(36)32-29(23(4)34)17-22(3)33/h5-16,26,29H,17-19H2,1-4H3,(H,32,36)
InChIKeyFQPIUBDITGPTSB-UHFFFAOYSA-N
MW547.74 g/mol
LogP6.35
Rot. Bonds13

About N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide

N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide (PubChem CID 129133580) has the molecular formula C31H33NO4S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide.

Molecular Properties

Compound NameN-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
PubChem CID129133580
Molecular FormulaC31H33NO4S2
Molecular Weight547.74 g/mol
Exact Mass547.19
IUPAC NameN-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
SMILESCC(=O)CC(NC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CSc2ccc(C)cc2)cc1)C(C)=O
InChIInChI=1S/C31H33NO4S2/c1-20-5-13-27(14-6-20)37-18-26(19-38-28-15-7-21(2)8-16-28)30(35)24-9-11-25(12-10-24)31(36)32-29(23(4)34)17-22(3)33/h5-16,26,29H,17-19H2,1-4H3,(H,32,36)
InChIKeyFQPIUBDITGPTSB-UHFFFAOYSA-N
XLogP6.35
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide with MolForge

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Related Compounds

ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 42602520
4-methyl-N-(2-oxodecan-3-yl)benzamide
CID 174640324
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
CID 27349912
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
(4S)-4-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]-5-oxo-5-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylamino)pentanoic acid
CID 167115659
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
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
4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene
CID 153370018
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide?
The IUPAC name of N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide (CID 129133580) is N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide.
What is the SMILES notation for N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide?
The canonical SMILES for N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide is CC(=O)CC(NC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CSc2ccc(C)cc2)cc1)C(C)=O.
What is the InChIKey of N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide?
The InChIKey is FQPIUBDITGPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S2/c1-20-5-13-27(14-6-20)37-18-26(19-38-28-15-7-21(2)8-16-28)30(35)24-9-11-25(12-10-24)31(36)32-29(23(4)34)17-22(3)33/h5-16,26,29H,17-19H2,1-4H3,(H,32,36).
What are the key properties of N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide?
N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide has a molecular weight of 547.74 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide is sourced from PubChem (CID 129133580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).