[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium

C17H28N3O3S+ — CID 8926204

IUPAC[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC(C)NC(=O)CNC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-13(2)19-16(21)9-18-17(22)12-20(10-14-5-3-7-23-14)11-15-6-4-8-24-15/h4,6,8,13-14H,3,5,7,9-12H2,1-2H3,(H,18,22)(H,19,21)/p+1/t14-/m1/s1
InChIKeyKZTAADGDIUGOFT-CQSZACIVSA-O
MW354.50 g/mol
LogP-0.05
Rot. Bonds9

About [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium

[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8926204) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8926204
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC Name[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC(C)NC(=O)CNC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-13(2)19-16(21)9-18-17(22)12-20(10-14-5-3-7-23-14)11-15-6-4-8-24-15/h4,6,8,13-14H,3,5,7,9-12H2,1-2H3,(H,18,22)(H,19,21)/p+1/t14-/m1/s1
InChIKeyKZTAADGDIUGOFT-CQSZACIVSA-O
XLogP-0.05
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium (CID 8926204) is [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium is CC(C)NC(=O)CNC(=O)C[NH+](Cc1cccs1)C[C@H]1CCCO1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is KZTAADGDIUGOFT-CQSZACIVSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-13(2)19-16(21)9-18-17(22)12-20(10-14-5-3-7-23-14)11-15-6-4-8-24-15/h4,6,8,13-14H,3,5,7,9-12H2,1-2H3,(H,18,22)(H,19,21)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium?
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 354.50 g/mol, XLogP of -0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8926204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).