(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one

C15H29N7O2 — CID 25163025

IUPAC(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
SMILESC[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1
InChIInChI=1S/C15H29N7O2/c1-11(23)14(15(24)21-8-6-18-7-9-21)22-10-13(19-20-22)12(17)4-2-3-5-16/h10-12,14,18,23H,2-9,16-17H2,1H3/t11-,12+,14?/m1/s1
InChIKeyDZZJZGQGXDMYLZ-RJTITELWSA-N
MW339.44 g/mol
LogP-1.24
Rot. Bonds8

About (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one

(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one (PubChem CID 25163025) has the molecular formula C15H29N7O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
PubChem CID25163025
Molecular FormulaC15H29N7O2
Molecular Weight339.44 g/mol
Exact Mass339.24
IUPAC Name(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
SMILESC[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1
InChIInChI=1S/C15H29N7O2/c1-11(23)14(15(24)21-8-6-18-7-9-21)22-10-13(19-20-22)12(17)4-2-3-5-16/h10-12,14,18,23H,2-9,16-17H2,1H3/t11-,12+,14?/m1/s1
InChIKeyDZZJZGQGXDMYLZ-RJTITELWSA-N
XLogP-1.24
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The IUPAC name of (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one (CID 25163025) is (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one is C[C@@H](O)C(C(=O)N1CCNCC1)n1cc([C@@H](N)CCCCN)nn1.
What is the InChIKey of (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
The InChIKey is DZZJZGQGXDMYLZ-RJTITELWSA-N. The full InChI is InChI=1S/C15H29N7O2/c1-11(23)14(15(24)21-8-6-18-7-9-21)22-10-13(19-20-22)12(17)4-2-3-5-16/h10-12,14,18,23H,2-9,16-17H2,1H3/t11-,12+,14?/m1/s1.
What are the key properties of (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one?
(3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one has a molecular weight of 339.44 g/mol, XLogP of -1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 25163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).