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

C29H32N2O7 — CID 5278513

IUPAC(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H32N2O7/c1-35-19-38-31-28(33)25(17-20-7-5-4-6-8-20)30(18-21-9-13-23(36-2)14-10-21)26(29(31)34)27(32)22-11-15-24(37-3)16-12-22/h4-16,25-27,32H,17-19H2,1-3H3/t25-,26-,27+/m0/s1
InChIKeyAMWQRCNACLQIIW-GMQQYTKMSA-N
MW520.58 g/mol
LogP3.12
Rot. Bonds11

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

(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (PubChem CID 5278513) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
PubChem CID5278513
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H32N2O7/c1-35-19-38-31-28(33)25(17-20-7-5-4-6-8-20)30(18-21-9-13-23(36-2)14-10-21)26(29(31)34)27(32)22-11-15-24(37-3)16-12-22/h4-16,25-27,32H,17-19H2,1-3H3/t25-,26-,27+/m0/s1
InChIKeyAMWQRCNACLQIIW-GMQQYTKMSA-N
XLogP3.12
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.12
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)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70690224
1-(4-Methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride
CID 90668381

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (CID 5278513) is (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The InChIKey is AMWQRCNACLQIIW-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-35-19-38-31-28(33)25(17-20-7-5-4-6-8-20)30(18-21-9-13-23(36-2)14-10-21)26(29(31)34)27(32)22-11-15-24(37-3)16-12-22/h4-16,25-27,32H,17-19H2,1-3H3/t25-,26-,27+/m0/s1.
What are the key properties of (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione has a molecular weight of 520.58 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 5278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).