(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide

C15H28N8O2 — CID 25162987

IUPAC(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide
SMILESNCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(N)=O)nn1
InChIInChI=1S/C15H28N8O2/c16-4-2-1-3-13(15(25)22-7-5-19-6-8-22)23-10-12(20-21-23)11(17)9-14(18)24/h10-11,13,19H,1-9,16-17H2,(H2,18,24)/t11-,13-/m0/s1
InChIKeyUCEBHHBNUCGNCY-AAEUAGOBSA-N
MW352.44 g/mol
LogP-1.74
Rot. Bonds9

About (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide

(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide (PubChem CID 25162987) has the molecular formula C15H28N8O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide
PubChem CID25162987
Molecular FormulaC15H28N8O2
Molecular Weight352.44 g/mol
Exact Mass352.23
IUPAC Name(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide
SMILESNCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(N)=O)nn1
InChIInChI=1S/C15H28N8O2/c16-4-2-1-3-13(15(25)22-7-5-19-6-8-22)23-10-12(20-21-23)11(17)9-14(18)24/h10-11,13,19H,1-9,16-17H2,(H2,18,24)/t11-,13-/m0/s1
InChIKeyUCEBHHBNUCGNCY-AAEUAGOBSA-N
XLogP-1.74
TPSA158.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-1.74
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 (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide?
The IUPAC name of (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide (CID 25162987) is (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide.
What is the SMILES notation for (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide?
The canonical SMILES for (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide is NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H](N)CC(N)=O)nn1.
What is the InChIKey of (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide?
The InChIKey is UCEBHHBNUCGNCY-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H28N8O2/c16-4-2-1-3-13(15(25)22-7-5-19-6-8-22)23-10-12(20-21-23)11(17)9-14(18)24/h10-11,13,19H,1-9,16-17H2,(H2,18,24)/t11-,13-/m0/s1.
What are the key properties of (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide?
(3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide has a molecular weight of 352.44 g/mol, XLogP of -1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanamide is sourced from PubChem (CID 25162987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).