(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one

C26H29NO2 — CID 14934526

IUPAC(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
SMILESC[C@@H](C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-20(26(29)24-16-10-5-11-17-24)25(28)21(2)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,20-21,26,29H,18-19H2,1-2H3/t20-,21-,26-/m0/s1
InChIKeyGCYQFIORJPCTFI-WOVHNISZSA-N
MW387.52 g/mol
LogP5.02
Rot. Bonds9

About (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one

(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one (PubChem CID 14934526) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
PubChem CID14934526
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
SMILESC[C@@H](C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C26H29NO2/c1-20(26(29)24-16-10-5-11-17-24)25(28)21(2)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,20-21,26,29H,18-19H2,1-2H3/t20-,21-,26-/m0/s1
InChIKeyGCYQFIORJPCTFI-WOVHNISZSA-N
XLogP5.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The IUPAC name of (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one (CID 14934526) is (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one.
What is the SMILES notation for (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The canonical SMILES for (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one is C[C@@H](C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one?
The InChIKey is GCYQFIORJPCTFI-WOVHNISZSA-N. The full InChI is InChI=1S/C26H29NO2/c1-20(26(29)24-16-10-5-11-17-24)25(28)21(2)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,20-21,26,29H,18-19H2,1-2H3/t20-,21-,26-/m0/s1.
What are the key properties of (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one?
(1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one has a molecular weight of 387.52 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 14934526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).