N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

C26H49N7O5S — CID 59450622

IUPACN-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCCC(=O)NCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C26H49N7O5S/c1-2-24(34)27-20-21-28-25(35)19-16-22-39(37,38)31-26(36)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-23-29-32-33-30-23/h2-22H2,1H3,(H,27,34)(H,28,35)(H,31,36)(H,29,30,32,33)
InChIKeyGLKUYOVTXBISKO-UHFFFAOYSA-N
MW571.79 g/mol
LogP3.07
Rot. Bonds25

About N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide

N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (PubChem CID 59450622) has the molecular formula C26H49N7O5S and a molecular weight of 571.79 g/mol. Its IUPAC name is N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.

Molecular Properties

Compound NameN-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
PubChem CID59450622
Molecular FormulaC26H49N7O5S
Molecular Weight571.79 g/mol
Exact Mass571.35
IUPAC NameN-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
SMILESCCC(=O)NCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
InChIInChI=1S/C26H49N7O5S/c1-2-24(34)27-20-21-28-25(35)19-16-22-39(37,38)31-26(36)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-23-29-32-33-30-23/h2-22H2,1H3,(H,27,34)(H,28,35)(H,31,36)(H,29,30,32,33)
InChIKeyGLKUYOVTXBISKO-UHFFFAOYSA-N
XLogP3.07
TPSA175.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.79
LogP ≤ 53.07
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 N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The IUPAC name of N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide (CID 59450622) is N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide.
What is the SMILES notation for N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The canonical SMILES for N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is CCC(=O)NCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.
What is the InChIKey of N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
The InChIKey is GLKUYOVTXBISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N7O5S/c1-2-24(34)27-20-21-28-25(35)19-16-22-39(37,38)31-26(36)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-23-29-32-33-30-23/h2-22H2,1H3,(H,27,34)(H,28,35)(H,31,36)(H,29,30,32,33).
What are the key properties of N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide?
N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide has a molecular weight of 571.79 g/mol, XLogP of 3.07, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[2-(propanoylamino)ethylamino]butyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide is sourced from PubChem (CID 59450622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).