6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C38H69N5O15S — CID 138630309

IUPAC6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCC(C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)CC2SCC(C(=O)O)NC2=O)nn1
InChIInChI=1S/C38H69N5O15S/c1-38(2,3)4-6-48-8-10-50-12-14-52-16-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-53-15-13-51-11-9-49-7-5-43-30-32(41-42-43)29-39-35(44)28-34-36(45)40-33(31-59-34)37(46)47/h30,33-34H,4-29,31H2,1-3H3,(H,39,44)(H,40,45)(H,46,47)
InChIKeyFWUFVWWNGMXMLO-UHFFFAOYSA-N
MW868.06 g/mol
LogP0.59
Rot. Bonds40

About 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 138630309) has the molecular formula C38H69N5O15S and a molecular weight of 868.06 g/mol. Its IUPAC name is 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID138630309
Molecular FormulaC38H69N5O15S
Molecular Weight868.06 g/mol
Exact Mass867.45
IUPAC Name6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCC(C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)CC2SCC(C(=O)O)NC2=O)nn1
InChIInChI=1S/C38H69N5O15S/c1-38(2,3)4-6-48-8-10-50-12-14-52-16-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-53-15-13-51-11-9-49-7-5-43-30-32(41-42-43)29-39-35(44)28-34-36(45)40-33(31-59-34)37(46)47/h30,33-34H,4-29,31H2,1-3H3,(H,39,44)(H,40,45)(H,46,47)
InChIKeyFWUFVWWNGMXMLO-UHFFFAOYSA-N
XLogP0.59
TPSA227.74 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 138630309) is 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is CC(C)(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)CC2SCC(C(=O)O)NC2=O)nn1.
What is the InChIKey of 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is FWUFVWWNGMXMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N5O15S/c1-38(2,3)4-6-48-8-10-50-12-14-52-16-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-53-15-13-51-11-9-49-7-5-43-30-32(41-42-43)29-39-35(44)28-34-36(45)40-33(31-59-34)37(46)47/h30,33-34H,4-29,31H2,1-3H3,(H,39,44)(H,40,45)(H,46,47).
What are the key properties of 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 868.06 g/mol, XLogP of 0.59, 40 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 138630309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).