1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea

C21H37N3O4S — CID 159240113

IUPAC1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea
SMILESCCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(C)=O)C1=O
InChIInChI=1S/C21H37N3O4S/c1-5-24-18(26)15-17(19(24)27)29-14-12-10-8-6-7-9-11-13-22-20(28)23-21(3,4)16(2)25/h17H,5-15H2,1-4H3,(H2,22,23,28)
InChIKeyKTZBXPNTKGCDBK-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.26
Rot. Bonds14

About 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea

1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea (PubChem CID 159240113) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea.

Molecular Properties

Compound Name1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea
PubChem CID159240113
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea
SMILESCCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(C)=O)C1=O
InChIInChI=1S/C21H37N3O4S/c1-5-24-18(26)15-17(19(24)27)29-14-12-10-8-6-7-9-11-13-22-20(28)23-21(3,4)16(2)25/h17H,5-15H2,1-4H3,(H2,22,23,28)
InChIKeyKTZBXPNTKGCDBK-UHFFFAOYSA-N
XLogP3.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea?
The IUPAC name of 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea (CID 159240113) is 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea.
What is the SMILES notation for 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea?
The canonical SMILES for 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea is CCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(C)=O)C1=O.
What is the InChIKey of 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea?
The InChIKey is KTZBXPNTKGCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-5-24-18(26)15-17(19(24)27)29-14-12-10-8-6-7-9-11-13-22-20(28)23-21(3,4)16(2)25/h17H,5-15H2,1-4H3,(H2,22,23,28).
What are the key properties of 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea?
1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea has a molecular weight of 427.61 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonyl]-3-(2-methyl-3-oxobutan-2-yl)urea is sourced from PubChem (CID 159240113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).