(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one

C29H33NO2 — CID 101151799

IUPAC(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one
SMILESC=C(C)[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c1-22(2)28(31)23(3)29(32)27(19-24-13-7-4-8-14-24)30(20-25-15-9-5-10-16-25)21-26-17-11-6-12-18-26/h4-18,23,27-28,31H,1,19-21H2,2-3H3/t23-,27-,28-/m0/s1
InChIKeyWIUVVSHACDRUDO-RNCAPKPVSA-N
MW427.59 g/mol
LogP5.44
Rot. Bonds11

About (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one

(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one (PubChem CID 101151799) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one.

Molecular Properties

Compound Name(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one
PubChem CID101151799
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one
SMILESC=C(C)[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c1-22(2)28(31)23(3)29(32)27(19-24-13-7-4-8-14-24)30(20-25-15-9-5-10-16-25)21-26-17-11-6-12-18-26/h4-18,23,27-28,31H,1,19-21H2,2-3H3/t23-,27-,28-/m0/s1
InChIKeyWIUVVSHACDRUDO-RNCAPKPVSA-N
XLogP5.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
CID 14130829
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
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11233077
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11244695

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one?
The IUPAC name of (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one (CID 101151799) is (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one.
What is the SMILES notation for (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one?
The canonical SMILES for (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one is C=C(C)[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one?
The InChIKey is WIUVVSHACDRUDO-RNCAPKPVSA-N. The full InChI is InChI=1S/C29H33NO2/c1-22(2)28(31)23(3)29(32)27(19-24-13-7-4-8-14-24)30(20-25-15-9-5-10-16-25)21-26-17-11-6-12-18-26/h4-18,23,27-28,31H,1,19-21H2,2-3H3/t23-,27-,28-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one?
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one has a molecular weight of 427.59 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one is sourced from PubChem (CID 101151799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).