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

C28H33NO2 — CID 14934527

IUPAC(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one
SMILESCC(C)[C@@H](C(=O)[C@H](C)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO2/c1-21(2)26(28(31)22(3)27(30)25-17-11-6-12-18-25)29(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,21-22,26-27,30H,19-20H2,1-3H3/t22-,26+,27-/m1/s1
InChIKeyYGMDQZXBORATNW-VYCLJVNGSA-N
MW415.58 g/mol
LogP5.65
Rot. Bonds10

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

(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one (PubChem CID 14934527) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one.

Molecular Properties

Compound Name(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one
PubChem CID14934527
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one
SMILESCC(C)[C@@H](C(=O)[C@H](C)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO2/c1-21(2)26(28(31)22(3)27(30)25-17-11-6-12-18-25)29(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,21-22,26-27,30H,19-20H2,1-3H3/t22-,26+,27-/m1/s1
InChIKeyYGMDQZXBORATNW-VYCLJVNGSA-N
XLogP5.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one?
The IUPAC name of (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one (CID 14934527) is (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one.
What is the SMILES notation for (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one?
The canonical SMILES for (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one is CC(C)[C@@H](C(=O)[C@H](C)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one?
The InChIKey is YGMDQZXBORATNW-VYCLJVNGSA-N. The full InChI is InChI=1S/C28H33NO2/c1-21(2)26(28(31)22(3)27(30)25-17-11-6-12-18-25)29(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,21-22,26-27,30H,19-20H2,1-3H3/t22-,26+,27-/m1/s1.
What are the key properties of (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one?
(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one has a molecular weight of 415.58 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2,5-dimethyl-1-phenylhexan-3-one is sourced from PubChem (CID 14934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).