(2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid

C35H48N4O13S2 — CID 164984053

About (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid

(2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 164984053) has the molecular formula C35H48N4O13S2 and a molecular weight of 796.92 g/mol. Its IUPAC name is (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 164984053
• Molecular Formula: C35H48N4O13S2
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.27
• IUPAC Name: (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: CCn1cc(COCCOCCOCCOCCOCNC(=O)[C@@H](CC(=O)c2cccc(C(=O)CCS(=O)(=O)c3ccc(C)cc3)c2)CS(=O)(=O)O)nn1
• InChI: InChI=1S/C35H48N4O13S2/c1-3-39-23-31(37-38-39)24-51-18-16-49-14-12-48-13-15-50-17-19-52-26-36-35(42)30(25-54(45,46)47)22-34(41)29-6-4-5-28(21-29)33(40)11-20-53(43,44)32-9-7-27(2)8-10-32/h4-10,21,23,30H,3,11-20,22,24-26H2,1-2H3,(H,36,42)(H,45,46,47)/t30-/m0/s1
• InChIKey: LOYLSHZTMCLXEZ-PMERELPUSA-N
• XLogP: 2.09
• TPSA: 228.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 164984053) is (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid is CCn1cc(COCCOCCOCCOCCOCNC(=O)[C@@H](CC(=O)c2cccc(C(=O)CCS(=O)(=O)c3ccc(C)cc3)c2)CS(=O)(=O)O)nn1.

What is the InChIKey of (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is LOYLSHZTMCLXEZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H48N4O13S2/c1-3-39-23-31(37-38-39)24-51-18-16-49-14-12-48-13-15-50-17-19-52-26-36-35(42)30(25-54(45,46)47)22-34(41)29-6-4-5-28(21-29)33(40)11-20-53(43,44)32-9-7-27(2)8-10-32/h4-10,21,23,30H,3,11-20,22,24-26H2,1-2H3,(H,36,42)(H,45,46,47)/t30-/m0/s1.

What are the key properties of (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid?

(2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 796.92 g/mol, XLogP of 2.09, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethylcarbamoyl]-4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 164984053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).