(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione

C28H30N2O6 — CID 70690224

IUPAC(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H30N2O6/c1-34-19-36-30-27(32)24(17-20-9-5-3-6-10-20)29(18-21-11-7-4-8-12-21)25(28(30)33)26(31)22-13-15-23(35-2)16-14-22/h3-16,24-26,31H,17-19H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyBQZWHRGWJOAALT-KKUQBAQOSA-N
MW490.56 g/mol
LogP3.12
Rot. Bonds10

About (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione

(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione (PubChem CID 70690224) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
PubChem CID70690224
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H30N2O6/c1-34-19-36-30-27(32)24(17-20-9-5-3-6-10-20)29(18-21-11-7-4-8-12-21)25(28(30)33)26(31)22-13-15-23(35-2)16-14-22/h3-16,24-26,31H,17-19H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyBQZWHRGWJOAALT-KKUQBAQOSA-N
XLogP3.12
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione (CID 70690224) is (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The InChIKey is BQZWHRGWJOAALT-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-34-19-36-30-27(32)24(17-20-9-5-3-6-10-20)29(18-21-11-7-4-8-12-21)25(28(30)33)26(31)22-13-15-23(35-2)16-14-22/h3-16,24-26,31H,17-19H2,1-2H3/t24-,25-,26+/m0/s1.
What are the key properties of (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione?
(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione has a molecular weight of 490.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione is sourced from PubChem (CID 70690224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).