2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

C28H29F3N2O5S — CID 123968423

IUPAC2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESO=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O5S/c29-28(30,31)23-12-6-7-13-25(23)39(37,38)32-17-21(34)15-20(14-18-8-2-1-3-9-18)27(36)33-26-22-11-5-4-10-19(22)16-24(26)35/h1-13,20-21,24,26,32,34-35H,14-17H2,(H,33,36)
InChIKeyRRSRQHDMQRCRMW-UHFFFAOYSA-N
MW562.61 g/mol
LogP3.37
Rot. Bonds10

About 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (PubChem CID 123968423) has the molecular formula C28H29F3N2O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
PubChem CID123968423
Molecular FormulaC28H29F3N2O5S
Molecular Weight562.61 g/mol
Exact Mass562.17
IUPAC Name2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESO=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O5S/c29-28(30,31)23-12-6-7-13-25(23)39(37,38)32-17-21(34)15-20(14-18-8-2-1-3-9-18)27(36)33-26-22-11-5-4-10-19(22)16-24(26)35/h1-13,20-21,24,26,32,34-35H,14-17H2,(H,33,36)
InChIKeyRRSRQHDMQRCRMW-UHFFFAOYSA-N
XLogP3.37
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334911
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
5-[(4-cyanophenyl)sulfonylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-(2-phenylethyl)pentanamide
CID 123882779
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-ethenylbenzamide
CID 90154704
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
CID 159660638
2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 123691624
5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 123830922

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The IUPAC name of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (CID 123968423) is 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is O=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The InChIKey is RRSRQHDMQRCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O5S/c29-28(30,31)23-12-6-7-13-25(23)39(37,38)32-17-21(34)15-20(14-18-8-2-1-3-9-18)27(36)33-26-22-11-5-4-10-19(22)16-24(26)35/h1-13,20-21,24,26,32,34-35H,14-17H2,(H,33,36).
What are the key properties of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide has a molecular weight of 562.61 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 123968423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).