N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride

C18H30ClN3O2S — CID 119640798

IUPACN-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)C(CCSC)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C18H29N3O2S.ClH/c1-4-18(19,5-2)13-20-17(23)15(11-12-24-3)21-16(22)14-9-7-6-8-10-14;/h6-10,15H,4-5,11-13,19H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyBEDVABKBOFXMLM-UHFFFAOYSA-N
MW387.98 g/mol
LogP2.59
Rot. Bonds10

About N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride

N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride (PubChem CID 119640798) has the molecular formula C18H30ClN3O2S and a molecular weight of 387.98 g/mol. Its IUPAC name is N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
PubChem CID119640798
Molecular FormulaC18H30ClN3O2S
Molecular Weight387.98 g/mol
Exact Mass387.17
IUPAC NameN-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCCC(N)(CC)CNC(=O)C(CCSC)NC(=O)c1ccccc1.Cl
InChIInChI=1S/C18H29N3O2S.ClH/c1-4-18(19,5-2)13-20-17(23)15(11-12-24-3)21-16(22)14-9-7-6-8-10-14;/h6-10,15H,4-5,11-13,19H2,1-3H3,(H,20,23)(H,21,22);1H
InChIKeyBEDVABKBOFXMLM-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride with MolForge

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Related Compounds

N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
4-ethyl-N-[4-methylsulfanyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2973766
N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34872704
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride (CID 119640798) is N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride is CCC(N)(CC)CNC(=O)C(CCSC)NC(=O)c1ccccc1.Cl.
What is the InChIKey of N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The InChIKey is BEDVABKBOFXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.ClH/c1-4-18(19,5-2)13-20-17(23)15(11-12-24-3)21-16(22)14-9-7-6-8-10-14;/h6-10,15H,4-5,11-13,19H2,1-3H3,(H,20,23)(H,21,22);1H.
What are the key properties of N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride?
N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride has a molecular weight of 387.98 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 119640798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).