S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate

C24H26N2O5S2 — CID 118604279

IUPACS-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESCC(C)C(=O)C(CNC(=O)CSC(=O)c1ccccc1)NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O5S2/c1-16(2)22(29)19(26-21(28)15-33-24(31)18-11-7-4-8-12-18)13-25-20(27)14-32-23(30)17-9-5-3-6-10-17/h3-12,16,19H,13-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGRVLLVVFLKJLGI-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.96
Rot. Bonds11

About S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate

S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate (PubChem CID 118604279) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
PubChem CID118604279
Molecular FormulaC24H26N2O5S2
Molecular Weight486.62 g/mol
Exact Mass486.13
IUPAC NameS-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate
SMILESCC(C)C(=O)C(CNC(=O)CSC(=O)c1ccccc1)NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O5S2/c1-16(2)22(29)19(26-21(28)15-33-24(31)18-11-7-4-8-12-18)13-25-20(27)14-32-23(30)17-9-5-3-6-10-17/h3-12,16,19H,13-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGRVLLVVFLKJLGI-UHFFFAOYSA-N
XLogP2.96
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
sodium 2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 88657381
(2S)-2-[(3-benzoylsulfanyl-2-oxopropanoyl)amino]propanoic acid
CID 126726084
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
N-(2-methyl-3-oxoheptan-4-yl)benzamide
CID 174885665
ethane;N-(4-methyl-3-oxopentan-2-yl)benzamide
CID 168983006
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
2-(3,4-dimethylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 8633805
N-[2-(methylamino)propyl]-2-phenacylsulfanylacetamide
CID 120832661
N-[3-[2-[(2-benzoylsulfanylacetyl)amino]ethylamino]-2-oxopropyl]carbamate
CID 59294796
N-[(2S)-2-hydroxypropyl]-2-phenylsulfanylacetamide
CID 83029625
S-[(2S)-3-[[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]amino]-2-benzamidopropyl] benzenecarbothioate
CID 59620966

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate (CID 118604279) is S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate is CC(C)C(=O)C(CNC(=O)CSC(=O)c1ccccc1)NC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is GRVLLVVFLKJLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-16(2)22(29)19(26-21(28)15-33-24(31)18-11-7-4-8-12-18)13-25-20(27)14-32-23(30)17-9-5-3-6-10-17/h3-12,16,19H,13-15H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate?
S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 486.62 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[(2-benzoylsulfanylacetyl)amino]-4-methyl-3-oxopentyl]amino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 118604279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).