(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione

C38H40N4O11S2 — CID 159565403

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione
SMILESCC(SSc1ccccn1)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCOCCCC(=O)CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H24N2O7.C18H16N2O4S2/c23-15(9-11-21-17(25)5-6-18(21)26)3-1-13-29-14-2-4-16(24)10-12-22-19(27)7-8-20(22)28;1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h5-8H,1-4,9-14H2;2-8,11-12H,9-10H2,1H3
InChIKeyMHDCCWXCLSDZPW-UHFFFAOYSA-N
MW792.89 g/mol
LogP4.14
Rot. Bonds20

About (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione

(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione (PubChem CID 159565403) has the molecular formula C38H40N4O11S2 and a molecular weight of 792.89 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione
PubChem CID159565403
Molecular FormulaC38H40N4O11S2
Molecular Weight792.89 g/mol
Exact Mass792.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione
SMILESCC(SSc1ccccn1)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCOCCCC(=O)CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H24N2O7.C18H16N2O4S2/c23-15(9-11-21-17(25)5-6-18(21)26)3-1-13-29-14-2-4-16(24)10-12-22-19(27)7-8-20(22)28;1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h5-8H,1-4,9-14H2;2-8,11-12H,9-10H2,1H3
InChIKeyMHDCCWXCLSDZPW-UHFFFAOYSA-N
XLogP4.14
TPSA194.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione (CID 159565403) is (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione is CC(SSc1ccccn1)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCOCCCC(=O)CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione?
The InChIKey is MHDCCWXCLSDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7.C18H16N2O4S2/c23-15(9-11-21-17(25)5-6-18(21)26)3-1-13-29-14-2-4-16(24)10-12-22-19(27)7-8-20(22)28;1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h5-8H,1-4,9-14H2;2-8,11-12H,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione?
(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione has a molecular weight of 792.89 g/mol, XLogP of 4.14, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate;1-[6-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 159565403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).