N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide

C13H21N3O4S — CID 59601771

IUPACN-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
SMILESCNC(=O)CCCN1C(=O)CC(SCCC(=O)NC)C1=O
InChIInChI=1S/C13H21N3O4S/c1-14-10(17)4-3-6-16-12(19)8-9(13(16)20)21-7-5-11(18)15-2/h9H,3-8H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyUKMRHOKQSZPJMC-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.49
Rot. Bonds8

About N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide

N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide (PubChem CID 59601771) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide.

Molecular Properties

Compound NameN-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
PubChem CID59601771
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
SMILESCNC(=O)CCCN1C(=O)CC(SCCC(=O)NC)C1=O
InChIInChI=1S/C13H21N3O4S/c1-14-10(17)4-3-6-16-12(19)8-9(13(16)20)21-7-5-11(18)15-2/h9H,3-8H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyUKMRHOKQSZPJMC-UHFFFAOYSA-N
XLogP-0.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The IUPAC name of N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide (CID 59601771) is N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide.
What is the SMILES notation for N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The canonical SMILES for N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide is CNC(=O)CCCN1C(=O)CC(SCCC(=O)NC)C1=O.
What is the InChIKey of N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The InChIKey is UKMRHOKQSZPJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-14-10(17)4-3-6-16-12(19)8-9(13(16)20)21-7-5-11(18)15-2/h9H,3-8H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide has a molecular weight of 315.40 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide is sourced from PubChem (CID 59601771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).