2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid

C102H154N4O34S9 — CID 158414948

IUPAC2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid
SMILESCCOC(COCCCSCC(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(=O)O)OCC)cc2)cc1.CCOC(COCCCSCC(NC(C)=O)C(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(NC(C)=O)C(=O)O)OCC)cc2)cc1.CCOC(COCCCSCCN)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCCN)OCC)cc2)cc1
InChIInChI=1S/C38H56N2O14S3.C32H52N2O8S3.C32H46O12S3/c1-5-51-31(21-49-17-7-19-55-25-35(37(43)44)39-27(3)41)23-53-29-9-13-33(14-10-29)57(47,48)34-15-11-30(12-16-34)54-24-32(52-6-2)22-50-18-8-20-56-26-36(38(45)46)40-28(4)42;1-3-39-29(23-37-17-5-19-43-21-15-33)25-41-27-7-11-31(12-8-27)45(35,36)32-13-9-28(10-14-32)42-26-30(40-4-2)24-38-18-6-20-44-22-16-34;1-3-41-27(19-39-15-5-17-45-23-31(33)34)21-43-25-7-11-29(12-8-25)47(37,38)30-13-9-26(10-14-30)44-22-28(42-4-2)20-40-16-6-18-46-24-32(35)36/h9-16,31-32,35-36H,5-8,17-26H2,1-4H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46);7-14,29-30H,3-6,15-26,33-34H2,1-2H3;7-14,27-28H,3-6,15-24H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyGZTSLRKUQMEKHS-UHFFFAOYSA-N
MW2268.95 g/mol
LogP12.37
Rot. Bonds88

About 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid

2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid (PubChem CID 158414948) has the molecular formula C102H154N4O34S9 and a molecular weight of 2268.95 g/mol. Its IUPAC name is 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid
PubChem CID158414948
Molecular FormulaC102H154N4O34S9
Molecular Weight2268.95 g/mol
Exact Mass2266.79
IUPAC Name2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid
SMILESCCOC(COCCCSCC(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(=O)O)OCC)cc2)cc1.CCOC(COCCCSCC(NC(C)=O)C(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(NC(C)=O)C(=O)O)OCC)cc2)cc1.CCOC(COCCCSCCN)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCCN)OCC)cc2)cc1
InChIInChI=1S/C38H56N2O14S3.C32H52N2O8S3.C32H46O12S3/c1-5-51-31(21-49-17-7-19-55-25-35(37(43)44)39-27(3)41)23-53-29-9-13-33(14-10-29)57(47,48)34-15-11-30(12-16-34)54-24-32(52-6-2)22-50-18-8-20-56-26-36(38(45)46)40-28(4)42;1-3-39-29(23-37-17-5-19-43-21-15-33)25-41-27-7-11-31(12-8-27)45(35,36)32-13-9-28(10-14-32)42-26-30(40-4-2)24-38-18-6-20-44-22-16-34;1-3-41-27(19-39-15-5-17-45-23-31(33)34)21-43-25-7-11-29(12-8-25)47(37,38)30-13-9-26(10-14-30)44-22-28(42-4-2)20-40-16-6-18-46-24-32(35)36/h9-16,31-32,35-36H,5-8,17-26H2,1-4H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46);7-14,29-30H,3-6,15-26,33-34H2,1-2H3;7-14,27-28H,3-6,15-24H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyGZTSLRKUQMEKHS-UHFFFAOYSA-N
XLogP12.37
TPSA528.00 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds88
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002268.95
LogP ≤ 512.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?
The IUPAC name of 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid (CID 158414948) is 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?
The canonical SMILES for 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid is CCOC(COCCCSCC(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(=O)O)OCC)cc2)cc1.CCOC(COCCCSCC(NC(C)=O)C(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(NC(C)=O)C(=O)O)OCC)cc2)cc1.CCOC(COCCCSCCN)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCCN)OCC)cc2)cc1.
What is the InChIKey of 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?
The InChIKey is GZTSLRKUQMEKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O14S3.C32H52N2O8S3.C32H46O12S3/c1-5-51-31(21-49-17-7-19-55-25-35(37(43)44)39-27(3)41)23-53-29-9-13-33(14-10-29)57(47,48)34-15-11-30(12-16-34)54-24-32(52-6-2)22-50-18-8-20-56-26-36(38(45)46)40-28(4)42;1-3-39-29(23-37-17-5-19-43-21-15-33)25-41-27-7-11-31(12-8-27)45(35,36)32-13-9-28(10-14-32)42-26-30(40-4-2)24-38-18-6-20-44-22-16-34;1-3-41-27(19-39-15-5-17-45-23-31(33)34)21-43-25-7-11-29(12-8-25)47(37,38)30-13-9-26(10-14-30)44-22-28(42-4-2)20-40-16-6-18-46-24-32(35)36/h9-16,31-32,35-36H,5-8,17-26H2,1-4H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46);7-14,29-30H,3-6,15-26,33-34H2,1-2H3;7-14,27-28H,3-6,15-24H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?
2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid has a molecular weight of 2268.95 g/mol, XLogP of 12.37, 88 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[3-[4-[4-[3-[3-(2-acetamido-2-carboxyethyl)sulfanylpropoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]propanoic acid;2-[3-[3-[4-[4-[3-[3-(2-aminoethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]ethanamine;2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid is sourced from PubChem (CID 158414948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).