methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate

C26H28N2O8S2 — CID 10007972

IUPACmethyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate
SMILESCOC(=O)CC(SC(=O)c1ccccc1)C(=O)NCCNC(=O)C(CC(=O)OC)SC(=O)c1ccccc1
InChIInChI=1S/C26H28N2O8S2/c1-35-21(29)15-19(37-25(33)17-9-5-3-6-10-17)23(31)27-13-14-28-24(32)20(16-22(30)36-2)38-26(34)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyRNDZFXARPGCUDG-UHFFFAOYSA-N
MW560.65 g/mol
LogP2.23
Rot. Bonds13

About methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate

methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate (PubChem CID 10007972) has the molecular formula C26H28N2O8S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate
PubChem CID10007972
Molecular FormulaC26H28N2O8S2
Molecular Weight560.65 g/mol
Exact Mass560.13
IUPAC Namemethyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate
SMILESCOC(=O)CC(SC(=O)c1ccccc1)C(=O)NCCNC(=O)C(CC(=O)OC)SC(=O)c1ccccc1
InChIInChI=1S/C26H28N2O8S2/c1-35-21(29)15-19(37-25(33)17-9-5-3-6-10-17)23(31)27-13-14-28-24(32)20(16-22(30)36-2)38-26(34)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyRNDZFXARPGCUDG-UHFFFAOYSA-N
XLogP2.23
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57051574
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (E)-3-phenylpent-3-enoate
CID 10012736
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
CID 131876714
methyl 3-benzamidobutanoate
CID 10857046
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 4-anilino-3-benzoyl-4-oxobutanoate
CID 138319873
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate (CID 10007972) is methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate is COC(=O)CC(SC(=O)c1ccccc1)C(=O)NCCNC(=O)C(CC(=O)OC)SC(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate?
The InChIKey is RNDZFXARPGCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S2/c1-35-21(29)15-19(37-25(33)17-9-5-3-6-10-17)23(31)27-13-14-28-24(32)20(16-22(30)36-2)38-26(34)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate?
methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate has a molecular weight of 560.65 g/mol, XLogP of 2.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoylsulfanyl-4-[2-[(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 10007972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).