[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C21H26F2N3O2+ — CID 9043983

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N3O2/c1-12-6-5-7-13(2)20(12)26-19(27)11-24-21(28)15(4)25-14(3)16-8-9-17(22)18(23)10-16/h5-10,14-15,25H,11H2,1-4H3,(H,24,28)(H,26,27)/p+1/t14-,15+/m0/s1
InChIKeyZUYAOROAWGHUFY-LSDHHAIUSA-O
MW390.45 g/mol
LogP2.35
Rot. Bonds7

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9043983) has the molecular formula C21H26F2N3O2+ and a molecular weight of 390.45 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9043983
Molecular FormulaC21H26F2N3O2+
Molecular Weight390.45 g/mol
Exact Mass390.20
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N3O2/c1-12-6-5-7-13(2)20(12)26-19(27)11-24-21(28)15(4)25-14(3)16-8-9-17(22)18(23)10-16/h5-10,14-15,25H,11H2,1-4H3,(H,24,28)(H,26,27)/p+1/t14-,15+/m0/s1
InChIKeyZUYAOROAWGHUFY-LSDHHAIUSA-O
XLogP2.35
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043996
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8646000
2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9129659
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9055689
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248772
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 40918629
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8638025
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8638799
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]azanium
CID 8638760

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9043983) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is ZUYAOROAWGHUFY-LSDHHAIUSA-O. The full InChI is InChI=1S/C21H25F2N3O2/c1-12-6-5-7-13(2)20(12)26-19(27)11-24-21(28)15(4)25-14(3)16-8-9-17(22)18(23)10-16/h5-10,14-15,25H,11H2,1-4H3,(H,24,28)(H,26,27)/p+1/t14-,15+/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 390.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9043983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).