[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium

C22H29Cl2N6O2+ — CID 117072120

IUPAC[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium
SMILES[H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)[NH+](C)C)[C@@H](C)CC)n1
InChIInChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/p+1/b25-11+/t13-,19-,20+/m0/s1
InChIKeyXBUAFLLXSYLZPV-KFOBKQQBSA-O
MW480.42 g/mol
LogP1.81
Rot. Bonds10

About [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium

[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium (PubChem CID 117072120) has the molecular formula C22H29Cl2N6O2+ and a molecular weight of 480.42 g/mol. Its IUPAC name is [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium
PubChem CID117072120
Molecular FormulaC22H29Cl2N6O2+
Molecular Weight480.42 g/mol
Exact Mass479.17
IUPAC Name[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium
SMILES[H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)[NH+](C)C)[C@@H](C)CC)n1
InChIInChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/p+1/b25-11+/t13-,19-,20+/m0/s1
InChIKeyXBUAFLLXSYLZPV-KFOBKQQBSA-O
XLogP1.81
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium (CID 117072120) is [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium is [H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)[NH+](C)C)[C@@H](C)CC)n1.
What is the InChIKey of [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium?
The InChIKey is XBUAFLLXSYLZPV-KFOBKQQBSA-O. The full InChI is InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/p+1/b25-11+/t13-,19-,20+/m0/s1.
What are the key properties of [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium?
[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium has a molecular weight of 480.42 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 117072120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).