(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one

C26H28N2O3 — CID 5327552

IUPAC(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
SMILESO=C1N[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c29-23(17-20-12-6-2-7-13-20)24-25(30)22(16-19-10-4-1-5-11-19)28(26(31)27-24)18-21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2,(H,27,31)/t22-,23+,24-,25+/m1/s1
InChIKeyQSKGZBATWUYUIC-RCTAOEEJSA-N
MW416.52 g/mol
LogP3.16
Rot. Bonds7

About (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one

(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one (PubChem CID 5327552) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
PubChem CID5327552
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one
SMILESO=C1N[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c29-23(17-20-12-6-2-7-13-20)24-25(30)22(16-19-10-4-1-5-11-19)28(26(31)27-24)18-21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2,(H,27,31)/t22-,23+,24-,25+/m1/s1
InChIKeyQSKGZBATWUYUIC-RCTAOEEJSA-N
XLogP3.16
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one (CID 5327552) is (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one is O=C1N[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
The InChIKey is QSKGZBATWUYUIC-RCTAOEEJSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-23(17-20-12-6-2-7-13-20)24-25(30)22(16-19-10-4-1-5-11-19)28(26(31)27-24)18-21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2,(H,27,31)/t22-,23+,24-,25+/m1/s1.
What are the key properties of (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one?
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-[(1S)-1-hydroxy-2-phenylethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 5327552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).