2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

C16H26N4O7S — CID 70794464

IUPAC2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCC(=O)NC(CSC1CC(=O)N(CCC(=O)NCCO)C1=O)C(=O)NCCO
InChIInChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h11-12,21-22H,2-9H2,1H3,(H,17,24)(H,18,26)(H,19,23)
InChIKeyOQKHHXDNPKWUHA-UHFFFAOYSA-N
MW418.47 g/mol
LogP-3.04
Rot. Bonds12

About 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide

2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (PubChem CID 70794464) has the molecular formula C16H26N4O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
PubChem CID70794464
Molecular FormulaC16H26N4O7S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
SMILESCC(=O)NC(CSC1CC(=O)N(CCC(=O)NCCO)C1=O)C(=O)NCCO
InChIInChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h11-12,21-22H,2-9H2,1H3,(H,17,24)(H,18,26)(H,19,23)
InChIKeyOQKHHXDNPKWUHA-UHFFFAOYSA-N
XLogP-3.04
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide (CID 70794464) is 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is CC(=O)NC(CSC1CC(=O)N(CCC(=O)NCCO)C1=O)C(=O)NCCO.
What is the InChIKey of 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
The InChIKey is OQKHHXDNPKWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h11-12,21-22H,2-9H2,1H3,(H,17,24)(H,18,26)(H,19,23).
What are the key properties of 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide?
2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide has a molecular weight of 418.47 g/mol, XLogP of -3.04, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-hydroxyethyl)-3-[1-[3-(2-hydroxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide is sourced from PubChem (CID 70794464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).