(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide

C16H28N6O3 — CID 162387861

IUPAC(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1cnnc1
InChIInChI=1S/C16H28N6O3/c1-2-3-4-5-6-7-15(24)21-13(10-14(17)23)16(25)18-8-9-22-11-19-20-12-22/h11-13H,2-10H2,1H3,(H2,17,23)(H,18,25)(H,21,24)/t13-/m1/s1
InChIKeyWMQVSKGBOYLTJM-CYBMUJFWSA-N
MW352.44 g/mol
LogP0.12
Rot. Bonds13

About (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide

(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide (PubChem CID 162387861) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide.

Molecular Properties

Compound Name(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide
PubChem CID162387861
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Name(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1cnnc1
InChIInChI=1S/C16H28N6O3/c1-2-3-4-5-6-7-15(24)21-13(10-14(17)23)16(25)18-8-9-22-11-19-20-12-22/h11-13H,2-10H2,1H3,(H2,17,23)(H,18,25)(H,21,24)/t13-/m1/s1
InChIKeyWMQVSKGBOYLTJM-CYBMUJFWSA-N
XLogP0.12
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide 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 (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide?
The IUPAC name of (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide (CID 162387861) is (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide.
What is the SMILES notation for (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide?
The canonical SMILES for (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCn1cnnc1.
What is the InChIKey of (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide?
The InChIKey is WMQVSKGBOYLTJM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-2-3-4-5-6-7-15(24)21-13(10-14(17)23)16(25)18-8-9-22-11-19-20-12-22/h11-13H,2-10H2,1H3,(H2,17,23)(H,18,25)(H,21,24)/t13-/m1/s1.
What are the key properties of (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide?
(2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide has a molecular weight of 352.44 g/mol, XLogP of 0.12, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(octanoylamino)-N-[2-(1,2,4-triazol-4-yl)ethyl]butanediamide is sourced from PubChem (CID 162387861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).