(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one

C23H29NO2 — CID 11394016

IUPAC(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
SMILESC=C(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18-19,22,25H,1,15-16H2,2-4H3/t18-,19+,22+/m1/s1
InChIKeyHAVWOJDDSDWHLI-DXIQSLLYSA-N
MW351.49 g/mol
LogP4.22
Rot. Bonds9

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

(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one (PubChem CID 11394016) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one.

Molecular Properties

Compound Name(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
PubChem CID11394016
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
SMILESC=C(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18-19,22,25H,1,15-16H2,2-4H3/t18-,19+,22+/m1/s1
InChIKeyHAVWOJDDSDWHLI-DXIQSLLYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.22
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

N,N-dibenzylleucine
CID 3471489
(2S)-2-(dibenzylamino)-4-methylpentanoic acid
CID 824375
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(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
Ethyl 2-(dibenzylamino)-3-hydroxybutanoate
CID 14824485
(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
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
CID 11348713
(1R,2S,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 11486021

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one?
The IUPAC name of (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one (CID 11394016) is (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one.
What is the SMILES notation for (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one?
The canonical SMILES for (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one is C=C(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one?
The InChIKey is HAVWOJDDSDWHLI-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18-19,22,25H,1,15-16H2,2-4H3/t18-,19+,22+/m1/s1.
What are the key properties of (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one?
(2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one has a molecular weight of 351.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one is sourced from PubChem (CID 11394016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).