N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide

C22H31N3O3S — CID 58875500

IUPACN-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide
SMILESC=Cc1ccc(C(=O)NCCSCC(CC(C)NC(C)=O)N2CCCC2=O)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-18-7-9-19(10-8-18)22(28)23-11-13-29-15-20(14-16(2)24-17(3)26)25-12-5-6-21(25)27/h4,7-10,16,20H,1,5-6,11-15H2,2-3H3,(H,23,28)(H,24,26)
InChIKeyMQYCSKSFFAMGFJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.70
Rot. Bonds11

About N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide

N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide (PubChem CID 58875500) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide.

Molecular Properties

Compound NameN-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide
PubChem CID58875500
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide
SMILESC=Cc1ccc(C(=O)NCCSCC(CC(C)NC(C)=O)N2CCCC2=O)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-18-7-9-19(10-8-18)22(28)23-11-13-29-15-20(14-16(2)24-17(3)26)25-12-5-6-21(25)27/h4,7-10,16,20H,1,5-6,11-15H2,2-3H3,(H,23,28)(H,24,26)
InChIKeyMQYCSKSFFAMGFJ-UHFFFAOYSA-N
XLogP2.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide?
The IUPAC name of N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide (CID 58875500) is N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide.
What is the SMILES notation for N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide?
The canonical SMILES for N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide is C=Cc1ccc(C(=O)NCCSCC(CC(C)NC(C)=O)N2CCCC2=O)cc1.
What is the InChIKey of N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide?
The InChIKey is MQYCSKSFFAMGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-18-7-9-19(10-8-18)22(28)23-11-13-29-15-20(14-16(2)24-17(3)26)25-12-5-6-21(25)27/h4,7-10,16,20H,1,5-6,11-15H2,2-3H3,(H,23,28)(H,24,26).
What are the key properties of N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide?
N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide has a molecular weight of 417.58 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide is sourced from PubChem (CID 58875500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).