3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide

C38H66N6O10S — CID 172964839

About 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide

3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide (PubChem CID 172964839) has the molecular formula C38H66N6O10S and a molecular weight of 799.04 g/mol. Its IUPAC name is 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide
• PubChem CID: 172964839
• Molecular Formula: C38H66N6O10S
• Molecular Weight: 799.04 g/mol
• Exact Mass: 798.46
• IUPAC Name: 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide
• SMILES: C/C(=N\OCCNC(=O)C(C)C)C(C)C.C/C(=N\OCCNC(=O)CCSC1CC(=O)N(CCOCCOCCN2C(=O)CC(C(C)C)C2=O)C1=O)C(C)C
• InChI: InChI=1S/C27H44N4O8S.C11H22N2O2/c1-18(2)20(5)29-39-10-7-28-23(32)6-15-40-22-17-25(34)31(27(22)36)9-12-38-14-13-37-11-8-30-24(33)16-21(19(3)4)26(30)35;1-8(2)10(5)13-15-7-6-12-11(14)9(3)4/h18-19,21-22H,6-17H2,1-5H3,(H,28,32);8-9H,6-7H2,1-5H3,(H,12,14)/b29-20+;13-10+
• InChIKey: INQMJPUNHIIEDK-CDIKVMFJSA-N
• XLogP: 3.27
• TPSA: 194.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide?

The IUPAC name of 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide (CID 172964839) is 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide.

What is the SMILES notation for 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide?

The canonical SMILES for 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide is C/C(=N\OCCNC(=O)C(C)C)C(C)C.C/C(=N\OCCNC(=O)CCSC1CC(=O)N(CCOCCOCCN2C(=O)CC(C(C)C)C2=O)C1=O)C(C)C.

What is the InChIKey of 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide?

The InChIKey is INQMJPUNHIIEDK-CDIKVMFJSA-N. The full InChI is InChI=1S/C27H44N4O8S.C11H22N2O2/c1-18(2)20(5)29-39-10-7-28-23(32)6-15-40-22-17-25(34)31(27(22)36)9-12-38-14-13-37-11-8-30-24(33)16-21(19(3)4)26(30)35;1-8(2)10(5)13-15-7-6-12-11(14)9(3)4/h18-19,21-22H,6-17H2,1-5H3,(H,28,32);8-9H,6-7H2,1-5H3,(H,12,14)/b29-20+;13-10+.

What are the key properties of 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide?

3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide has a molecular weight of 799.04 g/mol, XLogP of 3.27, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide;2-methyl-N-[2-[(E)-3-methylbutan-2-ylideneamino]oxyethyl]propanamide is sourced from PubChem (CID 172964839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).