1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea

C19H34N4O4S — CID 134571281

IUPAC1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea
SMILESCCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C=O)C1=O
InChIInChI=1S/C19H34N4O4S/c1-4-23-16(25)13-15(17(23)26)28-12-8-6-5-7-9-20-10-11-21-18(27)22-19(2,3)14-24/h14-15,20H,4-13H2,1-3H3,(H2,21,22,27)
InChIKeyUGHXBKSFDCIGRU-UHFFFAOYSA-N
MW414.57 g/mol
LogP1.29
Rot. Bonds14

About 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea

1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea (PubChem CID 134571281) has the molecular formula C19H34N4O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea
PubChem CID134571281
Molecular FormulaC19H34N4O4S
Molecular Weight414.57 g/mol
Exact Mass414.23
IUPAC Name1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea
SMILESCCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C=O)C1=O
InChIInChI=1S/C19H34N4O4S/c1-4-23-16(25)13-15(17(23)26)28-12-8-6-5-7-9-20-10-11-21-18(27)22-19(2,3)14-24/h14-15,20H,4-13H2,1-3H3,(H2,21,22,27)
InChIKeyUGHXBKSFDCIGRU-UHFFFAOYSA-N
XLogP1.29
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea?
The IUPAC name of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea (CID 134571281) is 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea.
What is the SMILES notation for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea?
The canonical SMILES for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea is CCN1C(=O)CC(SCCCCCCNCCNC(=O)NC(C)(C)C=O)C1=O.
What is the InChIKey of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea?
The InChIKey is UGHXBKSFDCIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O4S/c1-4-23-16(25)13-15(17(23)26)28-12-8-6-5-7-9-20-10-11-21-18(27)22-19(2,3)14-24/h14-15,20H,4-13H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea?
1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea has a molecular weight of 414.57 g/mol, XLogP of 1.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethyl]-3-(2-methyl-1-oxopropan-2-yl)urea is sourced from PubChem (CID 134571281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).