(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid

C33H36F4N2O5S — CID 59162128

IUPAC(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2/C=C/C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42)/b11-8+/t28-/m1/s1
InChIKeyZEONKIGHLAVKDJ-MSMCMOKRSA-N
MW648.72 g/mol
LogP5.76
Rot. Bonds12

About (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 59162128) has the molecular formula C33H36F4N2O5S and a molecular weight of 648.72 g/mol. Its IUPAC name is (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID59162128
Molecular FormulaC33H36F4N2O5S
Molecular Weight648.72 g/mol
Exact Mass648.23
IUPAC Name(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2/C=C/C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42)/b11-8+/t28-/m1/s1
InChIKeyZEONKIGHLAVKDJ-MSMCMOKRSA-N
XLogP5.76
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

CID 59162068
CID 59162068
CID 59162069
CID 59162069
CID 59162075
CID 59162075
CID 59162112
CID 59162112
CID 59162133
CID 59162133
CID 59162140
CID 59162140
CID 59162245
CID 59162245
CID 59162252
CID 59162252
CID 59162270
CID 59162270
CID 59162306
CID 59162306
CID 59162326
CID 59162326
CID 59162334
CID 59162334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid (CID 59162128) is (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cc(-c2ccc(F)cc2/C=C/C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ZEONKIGHLAVKDJ-MSMCMOKRSA-N. The full InChI is InChI=1S/C33H36F4N2O5S/c1-32(2,18-21-12-22-6-4-5-7-23(22)13-21)38-19-28(40)20-39(3)45(43,44)29-16-25(14-26(17-29)33(35,36)37)30-10-9-27(34)15-24(30)8-11-31(41)42/h4-11,14-17,21,28,38,40H,12-13,18-20H2,1-3H3,(H,41,42)/b11-8+/t28-/m1/s1.
What are the key properties of (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 648.72 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 59162128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).