2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate

C28H45N7O18S3 — CID 159392795

IUPAC2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate
SMILESCC(=O)OCCNS(=O)(=O)NC(=O)OCCN(CCOC(=O)NS(=O)(=O)NCCOC(C)=O)C(=O)OCCNS(=O)(=O)NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C28H45N7O18S3/c1-20(36)48-14-9-29-54(42,43)32-25(38)50-17-12-35(13-18-51-26(39)33-55(44,45)30-10-15-49-21(2)37)28(41)52-16-11-31-56(46,47)34-27(40)53-19-24-22-7-5-3-4-6-8-23(22)24/h22-24,29-31H,5-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24?
InChIKeyBWHDDLDQICNFEW-VSGJHWFKSA-N
MW863.90 g/mol
LogP-2.33
Rot. Bonds23

About 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate

2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate (PubChem CID 159392795) has the molecular formula C28H45N7O18S3 and a molecular weight of 863.90 g/mol. Its IUPAC name is 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate
PubChem CID159392795
Molecular FormulaC28H45N7O18S3
Molecular Weight863.90 g/mol
Exact Mass863.20
IUPAC Name2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate
SMILESCC(=O)OCCNS(=O)(=O)NC(=O)OCCN(CCOC(=O)NS(=O)(=O)NCCOC(C)=O)C(=O)OCCNS(=O)(=O)NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C28H45N7O18S3/c1-20(36)48-14-9-29-54(42,43)32-25(38)50-17-12-35(13-18-51-26(39)33-55(44,45)30-10-15-49-21(2)37)28(41)52-16-11-31-56(46,47)34-27(40)53-19-24-22-7-5-3-4-6-8-23(22)24/h22-24,29-31H,5-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24?
InChIKeyBWHDDLDQICNFEW-VSGJHWFKSA-N
XLogP-2.33
TPSA335.64 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.90
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate?
The IUPAC name of 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate (CID 159392795) is 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate.
What is the SMILES notation for 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate?
The canonical SMILES for 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate is CC(=O)OCCNS(=O)(=O)NC(=O)OCCN(CCOC(=O)NS(=O)(=O)NCCOC(C)=O)C(=O)OCCNS(=O)(=O)NC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate?
The InChIKey is BWHDDLDQICNFEW-VSGJHWFKSA-N. The full InChI is InChI=1S/C28H45N7O18S3/c1-20(36)48-14-9-29-54(42,43)32-25(38)50-17-12-35(13-18-51-26(39)33-55(44,45)30-10-15-49-21(2)37)28(41)52-16-11-31-56(46,47)34-27(40)53-19-24-22-7-5-3-4-6-8-23(22)24/h22-24,29-31H,5-19H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t22-,23+,24?.
What are the key properties of 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate?
2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate has a molecular weight of 863.90 g/mol, XLogP of -2.33, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-acetyloxyethylsulfamoylcarbamoyloxy)ethyl-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxycarbonyl]amino]ethoxycarbonylsulfamoylamino]ethyl acetate is sourced from PubChem (CID 159392795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).