2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine

C17H33N9O — CID 25162992

IUPAC2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine
SMILESCC[C@H](C)C(N)c1cn(C(CCCN=C(N)N)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N9O/c1-3-12(2)15(18)13-11-26(24-23-13)14(5-4-6-22-17(19)20)16(27)25-9-7-21-8-10-25/h11-12,14-15,21H,3-10,18H2,1-2H3,(H4,19,20,22)/t12-,14?,15?/m0/s1
InChIKeyIMRTUAIXBWRFPD-GRTSSRMGSA-N
MW379.51 g/mol
LogP-0.65
Rot. Bonds9

About 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine

2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine (PubChem CID 25162992) has the molecular formula C17H33N9O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine
PubChem CID25162992
Molecular FormulaC17H33N9O
Molecular Weight379.51 g/mol
Exact Mass379.28
IUPAC Name2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine
SMILESCC[C@H](C)C(N)c1cn(C(CCCN=C(N)N)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N9O/c1-3-12(2)15(18)13-11-26(24-23-13)14(5-4-6-22-17(19)20)16(27)25-9-7-21-8-10-25/h11-12,14-15,21H,3-10,18H2,1-2H3,(H4,19,20,22)/t12-,14?,15?/m0/s1
InChIKeyIMRTUAIXBWRFPD-GRTSSRMGSA-N
XLogP-0.65
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine?
The IUPAC name of 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine (CID 25162992) is 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine.
What is the SMILES notation for 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine?
The canonical SMILES for 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine is CC[C@H](C)C(N)c1cn(C(CCCN=C(N)N)C(=O)N2CCNCC2)nn1.
What is the InChIKey of 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine?
The InChIKey is IMRTUAIXBWRFPD-GRTSSRMGSA-N. The full InChI is InChI=1S/C17H33N9O/c1-3-12(2)15(18)13-11-26(24-23-13)14(5-4-6-22-17(19)20)16(27)25-9-7-21-8-10-25/h11-12,14-15,21H,3-10,18H2,1-2H3,(H4,19,20,22)/t12-,14?,15?/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine?
2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of -0.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentyl]guanidine is sourced from PubChem (CID 25162992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).