2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid

C42H49NO7S — CID 175656705

IUPAC2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2OC)[C@@H](CCCC)O[C@H]1c1c(C)cc(-c2ccccc2)cc1OCC(=O)O
InChIInChI=1S/C42H49NO7S/c1-7-8-19-38-36(35-24-33(20-21-37(35)48-6)51(46,47)43(5)26-30-15-11-9-12-16-30)25-34(28(2)3)42(50-38)41-29(4)22-32(31-17-13-10-14-18-31)23-39(41)49-27-40(44)45/h9-18,20-24,34,36,38,42H,2,7-8,19,25-27H2,1,3-6H3,(H,44,45)/t34-,36-,38+,42+/m0/s1
InChIKeyJKYCUCMVOLHIHO-XHACABRPSA-N
MW711.92 g/mol
LogP8.95
Rot. Bonds15

About 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid

2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid (PubChem CID 175656705) has the molecular formula C42H49NO7S and a molecular weight of 711.92 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid
PubChem CID175656705
Molecular FormulaC42H49NO7S
Molecular Weight711.92 g/mol
Exact Mass711.32
IUPAC Name2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2OC)[C@@H](CCCC)O[C@H]1c1c(C)cc(-c2ccccc2)cc1OCC(=O)O
InChIInChI=1S/C42H49NO7S/c1-7-8-19-38-36(35-24-33(20-21-37(35)48-6)51(46,47)43(5)26-30-15-11-9-12-16-30)25-34(28(2)3)42(50-38)41-29(4)22-32(31-17-13-10-14-18-31)23-39(41)49-27-40(44)45/h9-18,20-24,34,36,38,42H,2,7-8,19,25-27H2,1,3-6H3,(H,44,45)/t34-,36-,38+,42+/m0/s1
InChIKeyJKYCUCMVOLHIHO-XHACABRPSA-N
XLogP8.95
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175655171
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175659000
2-[2-[(2R,3S,5S,6R)-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175658490
2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175659857
N-benzyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 3504330
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
CID 175657586
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
N-[5-[benzyl(hexadecyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 3629462
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175659279
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid (CID 175656705) is 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2OC)[C@@H](CCCC)O[C@H]1c1c(C)cc(-c2ccccc2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid?
The InChIKey is JKYCUCMVOLHIHO-XHACABRPSA-N. The full InChI is InChI=1S/C42H49NO7S/c1-7-8-19-38-36(35-24-33(20-21-37(35)48-6)51(46,47)43(5)26-30-15-11-9-12-16-30)25-34(28(2)3)42(50-38)41-29(4)22-32(31-17-13-10-14-18-31)23-39(41)49-27-40(44)45/h9-18,20-24,34,36,38,42H,2,7-8,19,25-27H2,1,3-6H3,(H,44,45)/t34-,36-,38+,42+/m0/s1.
What are the key properties of 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid?
2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid has a molecular weight of 711.92 g/mol, XLogP of 8.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid is sourced from PubChem (CID 175656705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).