(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one

C27H31NO2 — CID 101151796

IUPAC(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESC[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-21(22(2)29)27(30)26(18-23-12-6-3-7-13-23)28(19-24-14-8-4-9-15-24)20-25-16-10-5-11-17-25/h3-17,21-22,26,29H,18-20H2,1-2H3/t21-,22-,26-/m0/s1
InChIKeyVQIFSHXLOYDAEM-MCEYFSPLSA-N
MW401.55 g/mol
LogP4.89
Rot. Bonds10

About (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one

(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one (PubChem CID 101151796) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
PubChem CID101151796
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
SMILESC[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-21(22(2)29)27(30)26(18-23-12-6-3-7-13-23)28(19-24-14-8-4-9-15-24)20-25-16-10-5-11-17-25/h3-17,21-22,26,29H,18-20H2,1-2H3/t21-,22-,26-/m0/s1
InChIKeyVQIFSHXLOYDAEM-MCEYFSPLSA-N
XLogP4.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-Benzhydryl-4-(cyclopropylcarbonyl)-3-[(1R)-1-hydroxyethyl]azetidin-2-one
CID 11416796
N,N-Dibenzyl-L-phenylalanine
CID 10980880
(2S)-2-(dibenzylamino)-1-phenylpentan-3-one
CID 11121869
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
CID 14130829
N,N-dibenzyl-dl-phenylalanine
CID 15622020
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
2-(Dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
CID 59153418
2-(Dibenzylamino)-1-(difluoromethoxy)-5-(3,4-difluorophenyl)pentan-3-one
CID 59153424
2-(Dibenzylamino)-1-(difluoromethoxy)-5-phenylpentan-3-one
CID 59153425
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(2S,3R)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478889

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one?
The IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one (CID 101151796) is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one.
What is the SMILES notation for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one?
The canonical SMILES for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one is C[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one?
The InChIKey is VQIFSHXLOYDAEM-MCEYFSPLSA-N. The full InChI is InChI=1S/C27H31NO2/c1-21(22(2)29)27(30)26(18-23-12-6-3-7-13-23)28(19-24-14-8-4-9-15-24)20-25-16-10-5-11-17-25/h3-17,21-22,26,29H,18-20H2,1-2H3/t21-,22-,26-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one?
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one has a molecular weight of 401.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one is sourced from PubChem (CID 101151796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).