N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide

C16H26N2O5S — CID 159886019

IUPACN-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide
SMILES[2H]CCCCC(=O)CCOCCNC(=O)CN1C(=O)CC(SC)C1=O
InChIInChI=1S/C16H26N2O5S/c1-3-4-5-12(19)6-8-23-9-7-17-14(20)11-18-15(21)10-13(24-2)16(18)22/h13H,3-11H2,1-2H3,(H,17,20)/i1D
InChIKeyNUDLJYKKQHEECM-MICDWDOJSA-N
MW359.47 g/mol
LogP0.76
Rot. Bonds13

About N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide

N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 159886019) has the molecular formula C16H26N2O5S and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID159886019
Molecular FormulaC16H26N2O5S
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC NameN-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide
SMILES[2H]CCCCC(=O)CCOCCNC(=O)CN1C(=O)CC(SC)C1=O
InChIInChI=1S/C16H26N2O5S/c1-3-4-5-12(19)6-8-23-9-7-17-14(20)11-18-15(21)10-13(24-2)16(18)22/h13H,3-11H2,1-2H3,(H,17,20)/i1D
InChIKeyNUDLJYKKQHEECM-MICDWDOJSA-N
XLogP0.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
3-[2-[2-(ethylamino)ethoxy]ethoxy]-N-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]propanamide
CID 90126300
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
3-ethoxy-N-propylpropanamide;N-methyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 123603961
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
3-hydroxy-N-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]propanamide
CID 58571174
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide (CID 159886019) is N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide is [2H]CCCCC(=O)CCOCCNC(=O)CN1C(=O)CC(SC)C1=O.
What is the InChIKey of N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is NUDLJYKKQHEECM-MICDWDOJSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-3-4-5-12(19)6-8-23-9-7-17-14(20)11-18-15(21)10-13(24-2)16(18)22/h13H,3-11H2,1-2H3,(H,17,20)/i1D.
What are the key properties of N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide?
N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 359.47 g/mol, XLogP of 0.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 159886019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).