N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide

C18H31N3O7S — CID 58290198

IUPACN-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
SMILESCSC1CC(=O)N(CCCC(=O)NCCOCCOCCNC(=O)CCO)C1=O
InChIInChI=1S/C18H31N3O7S/c1-29-14-13-17(25)21(18(14)26)7-2-3-15(23)19-5-9-27-11-12-28-10-6-20-16(24)4-8-22/h14,22H,2-13H2,1H3,(H,19,23)(H,20,24)
InChIKeyCIJNWNUQQQAOIN-UHFFFAOYSA-N
MW433.53 g/mol
LogP-1.09
Rot. Bonds16

About N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide

N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide (PubChem CID 58290198) has the molecular formula C18H31N3O7S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
PubChem CID58290198
Molecular FormulaC18H31N3O7S
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC NameN-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
SMILESCSC1CC(=O)N(CCCC(=O)NCCOCCOCCNC(=O)CCO)C1=O
InChIInChI=1S/C18H31N3O7S/c1-29-14-13-17(25)21(18(14)26)7-2-3-15(23)19-5-9-27-11-12-28-10-6-20-16(24)4-8-22/h14,22H,2-13H2,1H3,(H,19,23)(H,20,24)
InChIKeyCIJNWNUQQQAOIN-UHFFFAOYSA-N
XLogP-1.09
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-hydroxy-N-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]propanamide
CID 58571174
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
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
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 162456959
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
3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
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
N-[2-(7-deuterio-3-oxoheptoxy)ethyl]-2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)acetamide
CID 159886019
4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[4-oxo-4-(propan-2-ylamino)butoxy]ethyl]butanamide
CID 167208033
3-ethoxy-N-propylpropanamide;N-methyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 123603961

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide (CID 58290198) is N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide is CSC1CC(=O)N(CCCC(=O)NCCOCCOCCNC(=O)CCO)C1=O.
What is the InChIKey of N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide?
The InChIKey is CIJNWNUQQQAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7S/c1-29-14-13-17(25)21(18(14)26)7-2-3-15(23)19-5-9-27-11-12-28-10-6-20-16(24)4-8-22/h14,22H,2-13H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide?
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide has a molecular weight of 433.53 g/mol, XLogP of -1.09, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 58290198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).