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

C29H39F3N2O5S — CID 67059216

IUPAC(3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C29H39F3N2O5S/c1-5-20(14-27(36)37)23-12-24(29(30,31)32)15-26(13-23)40(38,39)34(4)18-25(35)17-33-28(2,3)16-19-10-21-8-6-7-9-22(21)11-19/h6-9,12-13,15,19-20,25,33,35H,5,10-11,14,16-18H2,1-4H3,(H,36,37)/t20-,25?/m1/s1
InChIKeyNEYDYELMQMYVQL-VGOKPJQXSA-N
MW584.70 g/mol
LogP4.83
Rot. Bonds13

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

(3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 67059216) has the molecular formula C29H39F3N2O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID67059216
Molecular FormulaC29H39F3N2O5S
Molecular Weight584.70 g/mol
Exact Mass584.25
IUPAC Name(3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C29H39F3N2O5S/c1-5-20(14-27(36)37)23-12-24(29(30,31)32)15-26(13-23)40(38,39)34(4)18-25(35)17-33-28(2,3)16-19-10-21-8-6-7-9-22(21)11-19/h6-9,12-13,15,19-20,25,33,35H,5,10-11,14,16-18H2,1-4H3,(H,36,37)/t20-,25?/m1/s1
InChIKeyNEYDYELMQMYVQL-VGOKPJQXSA-N
XLogP4.83
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid (CID 67059216) is (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)c1.
What is the InChIKey of (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is NEYDYELMQMYVQL-VGOKPJQXSA-N. The full InChI is InChI=1S/C29H39F3N2O5S/c1-5-20(14-27(36)37)23-12-24(29(30,31)32)15-26(13-23)40(38,39)34(4)18-25(35)17-33-28(2,3)16-19-10-21-8-6-7-9-22(21)11-19/h6-9,12-13,15,19-20,25,33,35H,5,10-11,14,16-18H2,1-4H3,(H,36,37)/t20-,25?/m1/s1.
What are the key properties of (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid?
(3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 584.70 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 67059216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).