3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione

C30H34N2O4S2 — CID 118894970

IUPAC3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CSCc2ccccc2)C(=O)N1C1CCCC(N2C(=O)CC(CSCc3ccccc3)C2=O)C1
InChIInChI=1S/C30H34N2O4S2/c33-27-14-23(19-37-17-21-8-3-1-4-9-21)29(35)31(27)25-12-7-13-26(16-25)32-28(34)15-24(30(32)36)20-38-18-22-10-5-2-6-11-22/h1-6,8-11,23-26H,7,12-20H2
InChIKeyHNVZNYPDEDZCNU-UHFFFAOYSA-N
MW550.75 g/mol
LogP4.91
Rot. Bonds10

About 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione

3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione (PubChem CID 118894970) has the molecular formula C30H34N2O4S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
PubChem CID118894970
Molecular FormulaC30H34N2O4S2
Molecular Weight550.75 g/mol
Exact Mass550.20
IUPAC Name3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CSCc2ccccc2)C(=O)N1C1CCCC(N2C(=O)CC(CSCc3ccccc3)C2=O)C1
InChIInChI=1S/C30H34N2O4S2/c33-27-14-23(19-37-17-21-8-3-1-4-9-21)29(35)31(27)25-12-7-13-26(16-25)32-28(34)15-24(30(32)36)20-38-18-22-10-5-2-6-11-22/h1-6,8-11,23-26H,7,12-20H2
InChIKeyHNVZNYPDEDZCNU-UHFFFAOYSA-N
XLogP4.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione (CID 118894970) is 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione is O=C1CC(CSCc2ccccc2)C(=O)N1C1CCCC(N2C(=O)CC(CSCc3ccccc3)C2=O)C1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
The InChIKey is HNVZNYPDEDZCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S2/c33-27-14-23(19-37-17-21-8-3-1-4-9-21)29(35)31(27)25-12-7-13-26(16-25)32-28(34)15-24(30(32)36)20-38-18-22-10-5-2-6-11-22/h1-6,8-11,23-26H,7,12-20H2.
What are the key properties of 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione?
3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione has a molecular weight of 550.75 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-1-[3-[3-(benzylsulfanylmethyl)-2,5-dioxopyrrolidin-1-yl]cyclohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118894970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).