4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid

C38H52N2O8SSi2 — CID 123651748

IUPAC4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid
SMILES[C-]#[N+]c1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C(CC(=O)O)CS(=O)(=O)N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C38H52N2O8SSi2/c1-39-31-13-17-33(18-14-31)47-36-10-8-9-34-35(36)19-20-37(34)48-32-15-11-29(12-16-32)30(25-38(41)42)26-49(43,44)40(27-45-21-23-50(2,3)4)28-46-22-24-51(5,6)7/h8-18,30,37H,19-28H2,2-7H3,(H,41,42)/t30?,37-/m1/s1
InChIKeyIXMMPAPHGONKNY-ZUTSRIDHSA-N
MW753.08 g/mol
LogP8.91
Rot. Bonds20

About 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid

4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid (PubChem CID 123651748) has the molecular formula C38H52N2O8SSi2 and a molecular weight of 753.08 g/mol. Its IUPAC name is 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid
PubChem CID123651748
Molecular FormulaC38H52N2O8SSi2
Molecular Weight753.08 g/mol
Exact Mass752.30
IUPAC Name4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid
SMILES[C-]#[N+]c1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C(CC(=O)O)CS(=O)(=O)N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C38H52N2O8SSi2/c1-39-31-13-17-33(18-14-31)47-36-10-8-9-34-35(36)19-20-37(34)48-32-15-11-29(12-16-32)30(25-38(41)42)26-49(43,44)40(27-45-21-23-50(2,3)4)28-46-22-24-51(5,6)7/h8-18,30,37H,19-28H2,2-7H3,(H,41,42)/t30?,37-/m1/s1
InChIKeyIXMMPAPHGONKNY-ZUTSRIDHSA-N
XLogP8.91
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid?
The IUPAC name of 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid (CID 123651748) is 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid?
The canonical SMILES for 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid is [C-]#[N+]c1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C(CC(=O)O)CS(=O)(=O)N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid?
The InChIKey is IXMMPAPHGONKNY-ZUTSRIDHSA-N. The full InChI is InChI=1S/C38H52N2O8SSi2/c1-39-31-13-17-33(18-14-31)47-36-10-8-9-34-35(36)19-20-37(34)48-32-15-11-29(12-16-32)30(25-38(41)42)26-49(43,44)40(27-45-21-23-50(2,3)4)28-46-22-24-51(5,6)7/h8-18,30,37H,19-28H2,2-7H3,(H,41,42)/t30?,37-/m1/s1.
What are the key properties of 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid?
4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid has a molecular weight of 753.08 g/mol, XLogP of 8.91, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-trimethylsilylethoxymethyl)sulfamoyl]-3-[4-[[(1R)-4-(4-isocyanophenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]butanoic acid is sourced from PubChem (CID 123651748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).