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

C26H34N2O7 — CID 5278508

IUPAC(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H34N2O7/c1-17(2)14-22-25(30)28(35-16-32-3)26(31)23(24(29)19-8-12-21(34-5)13-9-19)27(22)15-18-6-10-20(33-4)11-7-18/h6-13,17,22-24,29H,14-16H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyCDESRMNXLKKZMW-KMDXXIMOSA-N
MW486.57 g/mol
LogP2.93
Rot. Bonds11

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

(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 5278508) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID5278508
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H34N2O7/c1-17(2)14-22-25(30)28(35-16-32-3)26(31)23(24(29)19-8-12-21(34-5)13-9-19)27(22)15-18-6-10-20(33-4)11-7-18/h6-13,17,22-24,29H,14-16H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyCDESRMNXLKKZMW-KMDXXIMOSA-N
XLogP2.93
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[(4-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278509
3-[(3-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278510
3-[(2-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278511
3-Benzyl-5-[(4-fluoro-phenyl)-hydroxy-methyl]-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278514
(3S,5S)-3-[(S)-(2-fluorophenyl)-hydroxy-methyl]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
CID 5278515
Methanesulfonic acid (4-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278520
Methanesulfonic acid (3-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278521
Methanesulfonic acid (2-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278522
Methanesulfonic acid [6-benzyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-(4-fluoro-phenyl)-methyl ester
CID 5278525
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948
(3S,5S)-4-benzyl-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70690222
(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70690224

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (CID 5278508) is (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is CDESRMNXLKKZMW-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-17(2)14-22-25(30)28(35-16-32-3)26(31)23(24(29)19-8-12-21(34-5)13-9-19)27(22)15-18-6-10-20(33-4)11-7-18/h6-13,17,22-24,29H,14-16H2,1-5H3/t22-,23-,24+/m0/s1.
What are the key properties of (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 486.57 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 5278508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).