[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium

C13H24ClN6O+ — CID 57389653

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C13H23ClN6O/c1-5-6-8(20(2,3)4)7-17-13(21)9-11(15)19-12(16)10(14)18-9/h8H,5-7H2,1-4H3,(H4-,15,16,17,19,21)/p+1/t8-/m0/s1
InChIKeyTWXWLVQMLQMQRI-QMMMGPOBSA-O
MW315.83 g/mol
LogP0.90
Rot. Bonds6

About [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium (PubChem CID 57389653) has the molecular formula C13H24ClN6O+ and a molecular weight of 315.83 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
PubChem CID57389653
Molecular FormulaC13H24ClN6O+
Molecular Weight315.83 g/mol
Exact Mass315.17
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C13H23ClN6O/c1-5-6-8(20(2,3)4)7-17-13(21)9-11(15)19-12(16)10(14)18-9/h8H,5-7H2,1-4H3,(H4-,15,16,17,19,21)/p+1/t8-/m0/s1
InChIKeyTWXWLVQMLQMQRI-QMMMGPOBSA-O
XLogP0.90
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-trimethylazanium?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium (CID 57389653) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium is CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium?
The InChIKey is TWXWLVQMLQMQRI-QMMMGPOBSA-O. The full InChI is InChI=1S/C13H23ClN6O/c1-5-6-8(20(2,3)4)7-17-13(21)9-11(15)19-12(16)10(14)18-9/h8H,5-7H2,1-4H3,(H4-,15,16,17,19,21)/p+1/t8-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium has a molecular weight of 315.83 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-trimethylazanium is sourced from PubChem (CID 57389653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).