N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C18H28ClN3O2S — CID 119642525

IUPACN-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-4-18(19,5-2)12-20-17(23)13-10-16(22)21(11-13)14-6-8-15(24-3)9-7-14;/h6-9,13H,4-5,10-12,19H2,1-3H3,(H,20,23);1H
InChIKeyUBWNPJUEUXRXOX-UHFFFAOYSA-N
MW385.96 g/mol
LogP2.82
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119642525) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119642525
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC NameN-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-4-18(19,5-2)12-20-17(23)13-10-16(22)21(11-13)14-6-8-15(24-3)9-7-14;/h6-9,13H,4-5,10-12,19H2,1-3H3,(H,20,23);1H
InChIKeyUBWNPJUEUXRXOX-UHFFFAOYSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119640860
N-(2-amino-2-ethylbutyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119641520
N-(2-amino-2-methylpropyl)-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119628581
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119630418
N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46560661
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51932666
1-(4-methylphenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154055
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119642525) is N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is CCC(N)(CC)CNC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is UBWNPJUEUXRXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-4-18(19,5-2)12-20-17(23)13-10-16(22)21(11-13)14-6-8-15(24-3)9-7-14;/h6-9,13H,4-5,10-12,19H2,1-3H3,(H,20,23);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119642525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).