(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide

C24H33N3O2 — CID 8646005

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C24H33N3O2/c1-16(2)14-21(20-12-7-6-8-13-20)26-19(5)24(29)25-15-22(28)27-23-17(3)10-9-11-18(23)4/h6-13,16,19,21,26H,14-15H2,1-5H3,(H,25,29)(H,27,28)/t19-,21-/m0/s1
InChIKeyWAMANPODHSIHJQ-FPOVZHCZSA-N
MW395.55 g/mol
LogP4.12
Rot. Bonds9

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide (PubChem CID 8646005) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
PubChem CID8646005
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](CC(C)C)c1ccccc1
InChIInChI=1S/C24H33N3O2/c1-16(2)14-21(20-12-7-6-8-13-20)26-19(5)24(29)25-15-22(28)27-23-17(3)10-9-11-18(23)4/h6-13,16,19,21,26H,14-15H2,1-5H3,(H,25,29)(H,27,28)/t19-,21-/m0/s1
InChIKeyWAMANPODHSIHJQ-FPOVZHCZSA-N
XLogP4.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide with MolForge

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Related Compounds

[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8646000
(2S)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]-N-phenylpropanamide
CID 8645970
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 40918629
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]propanamide
CID 40710619
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665
N-(2,6-dimethylphenyl)-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 110012993
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenoxypropanamide
CID 51140359
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide (CID 8646005) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](CC(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
The InChIKey is WAMANPODHSIHJQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-16(2)14-21(20-12-7-6-8-13-20)26-19(5)24(29)25-15-22(28)27-23-17(3)10-9-11-18(23)4/h6-13,16,19,21,26H,14-15H2,1-5H3,(H,25,29)(H,27,28)/t19-,21-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide has a molecular weight of 395.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide is sourced from PubChem (CID 8646005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).