2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide

C21H38N4O4S — CID 147614747

IUPAC2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide
SMILESCCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(=O)NC)C1=O
InChIInChI=1S/C21H38N4O4S/c1-5-25-17(26)15-16(18(25)27)30-14-12-10-8-6-7-9-11-13-23-20(29)24-21(2,3)19(28)22-4/h16H,5-15H2,1-4H3,(H,22,28)(H2,23,24,29)
InChIKeyGCRQRHNAMZGTGO-UHFFFAOYSA-N
MW442.63 g/mol
LogP2.42
Rot. Bonds14

About 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide

2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide (PubChem CID 147614747) has the molecular formula C21H38N4O4S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide
PubChem CID147614747
Molecular FormulaC21H38N4O4S
Molecular Weight442.63 g/mol
Exact Mass442.26
IUPAC Name2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide
SMILESCCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(=O)NC)C1=O
InChIInChI=1S/C21H38N4O4S/c1-5-25-17(26)15-16(18(25)27)30-14-12-10-8-6-7-9-11-13-23-20(29)24-21(2,3)19(28)22-4/h16H,5-15H2,1-4H3,(H,22,28)(H2,23,24,29)
InChIKeyGCRQRHNAMZGTGO-UHFFFAOYSA-N
XLogP2.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.42
H-Bond Donors ≤ 53
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 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide?
The IUPAC name of 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide (CID 147614747) is 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide is CCN1C(=O)CC(SCCCCCCCCCNC(=O)NC(C)(C)C(=O)NC)C1=O.
What is the InChIKey of 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide?
The InChIKey is GCRQRHNAMZGTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4S/c1-5-25-17(26)15-16(18(25)27)30-14-12-10-8-6-7-9-11-13-23-20(29)24-21(2,3)19(28)22-4/h16H,5-15H2,1-4H3,(H,22,28)(H2,23,24,29).
What are the key properties of 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide?
2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylnonylcarbamoylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 147614747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).