2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide

C22H28N2O2S — CID 9482953

IUPAC2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCCSc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)15-20(24-21(25)19-12-8-7-9-17(19)3)22(26)23-13-14-27-18-10-5-4-6-11-18/h4-12,16,20H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyINZHCCRTHYJAJM-HXUWFJFHSA-N
MW384.55 g/mol
LogP4.05
Rot. Bonds9

About 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide

2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide (PubChem CID 9482953) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
PubChem CID9482953
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCCSc1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-16(2)15-20(24-21(25)19-12-8-7-9-17(19)3)22(26)23-13-14-27-18-10-5-4-6-11-18/h4-12,16,20H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyINZHCCRTHYJAJM-HXUWFJFHSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78785278
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
CID 49209114
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120651928
2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide
CID 46434255
N-[1-[2-(3-methoxyphenoxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 46449236
2-methyl-N-[(2S)-4-methyl-1-(2-methylsulfanylanilino)-1-oxopentan-2-yl]benzamide
CID 41013790
5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide (CID 9482953) is 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide is Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)NCCSc1ccccc1.
What is the InChIKey of 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide?
The InChIKey is INZHCCRTHYJAJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-16(2)15-20(24-21(25)19-12-8-7-9-17(19)3)22(26)23-13-14-27-18-10-5-4-6-11-18/h4-12,16,20H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m1/s1.
What are the key properties of 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide?
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 9482953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).