dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium

C25H28N3O3+ — CID 8936485

IUPACdimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium
SMILESC[NH+](C)C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-28(2)18-23(19-9-5-3-6-10-19)27-24(29)17-26-25(30)20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H,27,29)/p+1/t23-/m1/s1
InChIKeyLIYIHHHIFHFXBY-HSZRJFAPSA-O
MW418.52 g/mol
LogP2.21
Rot. Bonds9

About dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium

dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium (PubChem CID 8936485) has the molecular formula C25H28N3O3+ and a molecular weight of 418.52 g/mol. Its IUPAC name is dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium
PubChem CID8936485
Molecular FormulaC25H28N3O3+
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Namedimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium
SMILESC[NH+](C)C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-28(2)18-23(19-9-5-3-6-10-19)27-24(29)17-26-25(30)20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H,27,29)/p+1/t23-/m1/s1
InChIKeyLIYIHHHIFHFXBY-HSZRJFAPSA-O
XLogP2.21
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium with MolForge

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Related Compounds

[(2R)-2-[3-[(4-bromobenzoyl)amino]propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8937316
N-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-4-phenoxybenzamide
CID 17473181
N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 9115772
N-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-4-phenoxybenzamide
CID 25483291
N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 8008838
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
CID 8937909
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938445
[(2R)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938442
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
(2-amino-2-oxo-1-phenylethyl) 2-[(4-phenoxybenzoyl)amino]acetate
CID 16596540
N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-4-phenoxybenzamide
CID 9405216

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium?
The IUPAC name of dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium (CID 8936485) is dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium is C[NH+](C)C[C@@H](NC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium?
The InChIKey is LIYIHHHIFHFXBY-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H27N3O3/c1-28(2)18-23(19-9-5-3-6-10-19)27-24(29)17-26-25(30)20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h3-16,23H,17-18H2,1-2H3,(H,26,30)(H,27,29)/p+1/t23-/m1/s1.
What are the key properties of dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium?
dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium has a molecular weight of 418.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-2-[[2-[(4-phenoxybenzoyl)amino]acetyl]amino]-2-phenylethyl]azanium is sourced from PubChem (CID 8936485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).