3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide

C15H21N3O4S2 — CID 20755666

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide
SMILESCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C1SS1
InChIInChI=1S/C15H21N3O4S2/c1-16-10(14(22)15-23-24-15)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,15-16H,2-4,7-9H2,1H3,(H,17,19)
InChIKeyFMNWSWRSOIQZSA-UHFFFAOYSA-N
MW371.48 g/mol
LogP0.47
Rot. Bonds11

About 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide (PubChem CID 20755666) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide
PubChem CID20755666
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide
SMILESCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C1SS1
InChIInChI=1S/C15H21N3O4S2/c1-16-10(14(22)15-23-24-15)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,15-16H,2-4,7-9H2,1H3,(H,17,19)
InChIKeyFMNWSWRSOIQZSA-UHFFFAOYSA-N
XLogP0.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide (CID 20755666) is 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide is CNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C1SS1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide?
The InChIKey is FMNWSWRSOIQZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-16-10(14(22)15-23-24-15)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21/h5-6,10,15-16H,2-4,7-9H2,1H3,(H,17,19).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 0.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[6-(dithiiran-3-yl)-5-(methylamino)-6-oxohexyl]propanamide is sourced from PubChem (CID 20755666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).