N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

C16H27N3O6S — CID 58005092

IUPACN-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCNC(=O)CCSC1CC(=O)N(CCC(=O)NCCOCCOC)C1=O
InChIInChI=1S/C16H27N3O6S/c1-17-13(20)4-10-26-12-11-15(22)19(16(12)23)6-3-14(21)18-5-7-25-9-8-24-2/h12H,3-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMCCDSTQOFALUDM-UHFFFAOYSA-N
MW389.47 g/mol
LogP-0.85
Rot. Bonds13

About N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 58005092) has the molecular formula C16H27N3O6S and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID58005092
Molecular FormulaC16H27N3O6S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCNC(=O)CCSC1CC(=O)N(CCC(=O)NCCOCCOC)C1=O
InChIInChI=1S/C16H27N3O6S/c1-17-13(20)4-10-26-12-11-15(22)19(16(12)23)6-3-14(21)18-5-7-25-9-8-24-2/h12H,3-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMCCDSTQOFALUDM-UHFFFAOYSA-N
XLogP-0.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (CID 58005092) is N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is CNC(=O)CCSC1CC(=O)N(CCC(=O)NCCOCCOC)C1=O.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is MCCDSTQOFALUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6S/c1-17-13(20)4-10-26-12-11-15(22)19(16(12)23)6-3-14(21)18-5-7-25-9-8-24-2/h12H,3-11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 389.47 g/mol, XLogP of -0.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-3-[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 58005092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).