(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide

C13H22N8O3 — CID 25163024

IUPAC(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESNC(=O)C[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C13H22N8O3/c14-8(5-11(15)22)9-7-21(19-18-9)10(6-12(16)23)13(24)20-3-1-17-2-4-20/h7-8,10,17H,1-6,14H2,(H2,15,22)(H2,16,23)/t8-,10-/m0/s1
InChIKeyMLWYGKCXAMFMTO-WPRPVWTQSA-N
MW338.37 g/mol
LogP-3.00
Rot. Bonds7

About (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide

(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (PubChem CID 25163024) has the molecular formula C13H22N8O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
PubChem CID25163024
Molecular FormulaC13H22N8O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESNC(=O)C[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C13H22N8O3/c14-8(5-11(15)22)9-7-21(19-18-9)10(6-12(16)23)13(24)20-3-1-17-2-4-20/h7-8,10,17H,1-6,14H2,(H2,15,22)(H2,16,23)/t8-,10-/m0/s1
InChIKeyMLWYGKCXAMFMTO-WPRPVWTQSA-N
XLogP-3.00
TPSA175.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The IUPAC name of (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (CID 25163024) is (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.
What is the SMILES notation for (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The canonical SMILES for (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is NC(=O)C[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1.
What is the InChIKey of (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The InChIKey is MLWYGKCXAMFMTO-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H22N8O3/c14-8(5-11(15)22)9-7-21(19-18-9)10(6-12(16)23)13(24)20-3-1-17-2-4-20/h7-8,10,17H,1-6,14H2,(H2,15,22)(H2,16,23)/t8-,10-/m0/s1.
What are the key properties of (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
(3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide has a molecular weight of 338.37 g/mol, XLogP of -3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1S)-1,3-diamino-3-oxopropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 25163024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).