3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide

C26H26N4O6S2 — CID 56842591

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCSSCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N4O6S2/c31-21(9-13-29-23(33)17-5-1-2-6-18(17)24(29)34)27-11-15-37-38-16-12-28-22(32)10-14-30-25(35)19-7-3-4-8-20(19)26(30)36/h1-8H,9-16H2,(H,27,31)(H,28,32)
InChIKeyQLMHYXYANMYGEH-UHFFFAOYSA-N
MW554.65 g/mol
LogP1.97
Rot. Bonds13

About 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide (PubChem CID 56842591) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
PubChem CID56842591
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NCCSSCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H26N4O6S2/c31-21(9-13-29-23(33)17-5-1-2-6-18(17)24(29)34)27-11-15-37-38-16-12-28-22(32)10-14-30-25(35)19-7-3-4-8-20(19)26(30)36/h1-8H,9-16H2,(H,27,31)(H,28,32)
InChIKeyQLMHYXYANMYGEH-UHFFFAOYSA-N
XLogP1.97
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide (CID 56842591) is 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)NCCSSCCNC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide?
The InChIKey is QLMHYXYANMYGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c31-21(9-13-29-23(33)17-5-1-2-6-18(17)24(29)34)27-11-15-37-38-16-12-28-22(32)10-14-30-25(35)19-7-3-4-8-20(19)26(30)36/h1-8H,9-16H2,(H,27,31)(H,28,32).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide has a molecular weight of 554.65 g/mol, XLogP of 1.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide is sourced from PubChem (CID 56842591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).