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

C25H32N2O6 — CID 70683948

IUPAC(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(26(21)15-18-8-6-5-7-9-18)23(28)19-10-12-20(32-4)13-11-19/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyGQIBBKIXVMXGKP-RJGXRXQPSA-N
MW456.54 g/mol
LogP2.92
Rot. Bonds10

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

(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 70683948) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID70683948
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(26(21)15-18-8-6-5-7-9-18)23(28)19-10-12-20(32-4)13-11-19/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyGQIBBKIXVMXGKP-RJGXRXQPSA-N
XLogP2.92
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.92
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)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (CID 70683948) is (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is GQIBBKIXVMXGKP-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(26(21)15-18-8-6-5-7-9-18)23(28)19-10-12-20(32-4)13-11-19/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 456.54 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 70683948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).