2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide

C21H39N5O4S — CID 134578924

IUPAC2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide
SMILESCCN1C(=O)CC(SCCCCCCN(C)CCNC(=O)NC(C)(C)C(=O)NC)C1=O
InChIInChI=1S/C21H39N5O4S/c1-6-26-17(27)15-16(18(26)28)31-14-10-8-7-9-12-25(5)13-11-23-20(30)24-21(2,3)19(29)22-4/h16H,6-15H2,1-5H3,(H,22,29)(H2,23,24,30)
InChIKeyXLBBCSBMAUOGEL-UHFFFAOYSA-N
MW457.64 g/mol
LogP1.18
Rot. Bonds14

About 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide

2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide (PubChem CID 134578924) has the molecular formula C21H39N5O4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide
PubChem CID134578924
Molecular FormulaC21H39N5O4S
Molecular Weight457.64 g/mol
Exact Mass457.27
IUPAC Name2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide
SMILESCCN1C(=O)CC(SCCCCCCN(C)CCNC(=O)NC(C)(C)C(=O)NC)C1=O
InChIInChI=1S/C21H39N5O4S/c1-6-26-17(27)15-16(18(26)28)31-14-10-8-7-9-12-25(5)13-11-23-20(30)24-21(2,3)19(29)22-4/h16H,6-15H2,1-5H3,(H,22,29)(H2,23,24,30)
InChIKeyXLBBCSBMAUOGEL-UHFFFAOYSA-N
XLogP1.18
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide?
The IUPAC name of 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide (CID 134578924) is 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide is CCN1C(=O)CC(SCCCCCCN(C)CCNC(=O)NC(C)(C)C(=O)NC)C1=O.
What is the InChIKey of 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide?
The InChIKey is XLBBCSBMAUOGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4S/c1-6-26-17(27)15-16(18(26)28)31-14-10-8-7-9-12-25(5)13-11-23-20(30)24-21(2,3)19(29)22-4/h16H,6-15H2,1-5H3,(H,22,29)(H2,23,24,30).
What are the key properties of 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide?
2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide has a molecular weight of 457.64 g/mol, XLogP of 1.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethylcarbamoylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 134578924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).