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

C28H33NO2 — CID 101151797

IUPAC(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one
SMILESCC[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO2/c1-3-27(30)22(2)28(31)26(19-23-13-7-4-8-14-23)29(20-24-15-9-5-10-16-24)21-25-17-11-6-12-18-25/h4-18,22,26-27,30H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyCWAISYHFWXPVDR-CAVYSCNFSA-N
MW415.58 g/mol
LogP5.28
Rot. Bonds11

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

(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one (PubChem CID 101151797) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one
PubChem CID101151797
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one
SMILESCC[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO2/c1-3-27(30)22(2)28(31)26(19-23-13-7-4-8-14-23)29(20-24-15-9-5-10-16-24)21-25-17-11-6-12-18-25/h4-18,22,26-27,30H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyCWAISYHFWXPVDR-CAVYSCNFSA-N
XLogP5.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Dibenzylamino)-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
CID 59153418
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
(2S,3S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478892
(2S,5S)-2-(dibenzylamino)-11,11-difluoro-5-hydroxyoctadecan-3-one
CID 89480290
(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
CID 89483944
(2S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 117642488
(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
(2S,5R)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
CID 10892663
(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 11176699

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one?
The IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one (CID 101151797) is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one.
What is the SMILES notation for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one?
The canonical SMILES for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one is CC[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-phenylheptan-3-one?
The InChIKey is CWAISYHFWXPVDR-CAVYSCNFSA-N. The full InChI is InChI=1S/C28H33NO2/c1-3-27(30)22(2)28(31)26(19-23-13-7-4-8-14-23)29(20-24-15-9-5-10-16-24)21-25-17-11-6-12-18-25/h4-18,22,26-27,30H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one?
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one has a molecular weight of 415.58 g/mol, XLogP of 5.28, 11 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-phenylheptan-3-one is sourced from PubChem (CID 101151797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).