N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide

C30H29NO2S — CID 134917561

IUPACN,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
SMILESO=C(C(Sc1ccccc1)C(O)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2S/c32-28(21-24-13-5-1-6-14-24)29(34-27-19-11-4-12-20-27)30(33)31(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,32H,21-23H2
InChIKeyHSXBCKBDPDHLIH-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.98
Rot. Bonds10

About N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide

N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide (PubChem CID 134917561) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
PubChem CID134917561
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC NameN,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
SMILESO=C(C(Sc1ccccc1)C(O)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2S/c32-28(21-24-13-5-1-6-14-24)29(34-27-19-11-4-12-20-27)30(33)31(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,32H,21-23H2
InChIKeyHSXBCKBDPDHLIH-UHFFFAOYSA-N
XLogP5.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 14248362
3-Cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
CID 14899705
S-phenyl (2S,3S,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 134904554
N-benzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917693
3-(3-fluorophenyl)-3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 109952780
N,N-dibenzyl-2-phenyl-2-phenylsulfanylacetamide
CID 4145859
(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10504448
5-Hydroxy-3,4,5-triphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
CID 10649226
(2R,3R)-N-benzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10762164
(2R,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10766675
(2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-1-piperidin-1-ylpropan-1-one
CID 11792540
(2S,3S)-N-benzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 101089525

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide?
The IUPAC name of N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide (CID 134917561) is N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide.
What is the SMILES notation for N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide?
The canonical SMILES for N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide is O=C(C(Sc1ccccc1)C(O)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide?
The InChIKey is HSXBCKBDPDHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S/c32-28(21-24-13-5-1-6-14-24)29(34-27-19-11-4-12-20-27)30(33)31(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,32H,21-23H2.
What are the key properties of N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide?
N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide has a molecular weight of 467.63 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide is sourced from PubChem (CID 134917561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).