(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one

C29H35NO2 — CID 101151798

IUPAC(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO2/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/h4-18,22-23,27-28,31H,19-21H2,1-3H3/t23-,27-,28-/m0/s1
InChIKeyCSASMDQYAXRQER-RNCAPKPVSA-N
MW429.60 g/mol
LogP5.52
Rot. Bonds11

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

(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one (PubChem CID 101151798) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
PubChem CID101151798
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
SMILESCC(C)[C@H](O)[C@H](C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO2/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/h4-18,22-23,27-28,31H,19-21H2,1-3H3/t23-,27-,28-/m0/s1
InChIKeyCSASMDQYAXRQER-RNCAPKPVSA-N
XLogP5.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
CID 15547215
2-(diethylamino)-4-methyl-1-phenylpentan-3-one;ethane
CID 145053921
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
CID 101232046
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
CID 10981543
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one?
The IUPAC name of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one (CID 101151798) is (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one.
What is the SMILES notation for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one?
The canonical SMILES for (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one is CC(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-4,6-dimethyl-1-phenylheptan-3-one?
The InChIKey is CSASMDQYAXRQER-RNCAPKPVSA-N. The full InChI is InChI=1S/C29H35NO2/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/h4-18,22-23,27-28,31H,19-21H2,1-3H3/t23-,27-,28-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one?
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one has a molecular weight of 429.60 g/mol, XLogP of 5.52, 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-4,6-dimethyl-1-phenylheptan-3-one is sourced from PubChem (CID 101151798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).