4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate

C21H31ClN6O2 — CID 44548970

IUPAC4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc([O-])cc1
InChIInChI=1S/C21H31ClN6O2/c1-4-6-15(13-25-21(30)17-19(23)27-20(24)18(22)26-17)28(2,3)12-5-7-14-8-10-16(29)11-9-14/h8-11,15H,4-7,12-13H2,1-3H3,(H5-,23,24,25,27,29,30)/t15-/m0/s1
InChIKeyOKHCTYQIUWXLNP-HNNXBMFYSA-N
MW434.97 g/mol
LogP1.98
Rot. Bonds10

About 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate

4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate (PubChem CID 44548970) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate.

Molecular Properties

Compound Name4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate
PubChem CID44548970
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc([O-])cc1
InChIInChI=1S/C21H31ClN6O2/c1-4-6-15(13-25-21(30)17-19(23)27-20(24)18(22)26-17)28(2,3)12-5-7-14-8-10-16(29)11-9-14/h8-11,15H,4-7,12-13H2,1-3H3,(H5-,23,24,25,27,29,30)/t15-/m0/s1
InChIKeyOKHCTYQIUWXLNP-HNNXBMFYSA-N
XLogP1.98
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
CID 123567905
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
CID 57389653
[(2S)-1-[(4-amino-3-chlorobenzoyl)amino]pentan-2-yl]-[3-[4-[2-[2-[2-[[4-[2-[2-[2-[2-[4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]oxyethoxy]ethoxy]ethoxy]phenyl]propyl]-dimethylazanium
CID 87055096
3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 44513784
[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 137440340
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
CID 44548667
3,5-diamino-N-[(2R)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 89132035
3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 89132036
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl-trimethylazanium
CID 58398853
[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[[2-(4-phenylmethoxyphenyl)acetyl]amino]hexan-2-yl]-trimethylazanium
CID 58398836
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-6-[3-(4-phenylmethoxyphenyl)propanoylamino]hexan-2-yl]-trimethylazanium iodide
CID 87242373

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate?
The IUPAC name of 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate (CID 44548970) is 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate.
What is the SMILES notation for 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate?
The canonical SMILES for 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate is CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc([O-])cc1.
What is the InChIKey of 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate?
The InChIKey is OKHCTYQIUWXLNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-4-6-15(13-25-21(30)17-19(23)27-20(24)18(22)26-17)28(2,3)12-5-7-14-8-10-16(29)11-9-14/h8-11,15H,4-7,12-13H2,1-3H3,(H5-,23,24,25,27,29,30)/t15-/m0/s1.
What are the key properties of 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate?
4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate has a molecular weight of 434.97 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate is sourced from PubChem (CID 44548970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).