(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate

C36H68N2O4S — CID 59503379

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(CSCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C36H68N2O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-33(32-43-31-27-8-6-4-2)36(41)42-38-34(39)28-29-35(38)40/h33,37H,3-32H2,1-2H3
InChIKeyZWCRVKNARONBLY-UHFFFAOYSA-N
MW625.02 g/mol
LogP10.08
Rot. Bonds32

About (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate (PubChem CID 59503379) has the molecular formula C36H68N2O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate
PubChem CID59503379
Molecular FormulaC36H68N2O4S
Molecular Weight625.02 g/mol
Exact Mass624.49
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCNC(CSCCCCCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C36H68N2O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-33(32-43-31-27-8-6-4-2)36(41)42-38-34(39)28-29-35(38)40/h33,37H,3-32H2,1-2H3
InChIKeyZWCRVKNARONBLY-UHFFFAOYSA-N
XLogP10.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate (CID 59503379) is (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate is CCCCCCCCCCCCCCCCCCCCCCCNC(CSCCCCCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate?
The InChIKey is ZWCRVKNARONBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O4S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-33(32-43-31-27-8-6-4-2)36(41)42-38-34(39)28-29-35(38)40/h33,37H,3-32H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate has a molecular weight of 625.02 g/mol, XLogP of 10.08, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-hexylsulfanyl-2-(tricosylamino)propanoate is sourced from PubChem (CID 59503379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).