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

C22H34ClN6O2+ — CID 44548149

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1
InChIInChI=1S/C22H33ClN6O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30)/p+1/t16-/m0/s1
InChIKeyVVVQUPAWRFBZMZ-INIZCTEOSA-O
MW450.01 g/mol
LogP2.91
Rot. Bonds11

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium (PubChem CID 44548149) has the molecular formula C22H34ClN6O2+ and a molecular weight of 450.01 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium
PubChem CID44548149
Molecular FormulaC22H34ClN6O2+
Molecular Weight450.01 g/mol
Exact Mass449.24
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1
InChIInChI=1S/C22H33ClN6O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30)/p+1/t16-/m0/s1
InChIKeyVVVQUPAWRFBZMZ-INIZCTEOSA-O
XLogP2.91
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium (CID 44548149) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium is CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1.
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium?
The InChIKey is VVVQUPAWRFBZMZ-INIZCTEOSA-O. The full InChI is InChI=1S/C22H33ClN6O2/c1-5-7-16(14-26-22(30)18-20(24)28-21(25)19(23)27-18)29(2,3)13-6-8-15-9-11-17(31-4)12-10-15/h9-12,16H,5-8,13-14H2,1-4H3,(H4-,24,25,26,28,30)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium has a molecular weight of 450.01 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium is sourced from PubChem (CID 44548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).