[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate

C29H31FN2O8S — CID 5278525

IUPAC[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate
SMILESCOCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H31FN2O8S/c1-37-19-39-32-28(33)25(17-20-7-5-4-6-8-20)31(18-21-9-15-24(38-2)16-10-21)26(29(32)34)27(40-41(3,35)36)22-11-13-23(30)14-12-22/h4-16,25-27H,17-19H2,1-3H3/t25-,26-,27+/m0/s1
InChIKeyBEGQRBJKSFMHOR-GMQQYTKMSA-N
MW586.64 g/mol
LogP3.24
Rot. Bonds12

About [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate

[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate (PubChem CID 5278525) has the molecular formula C29H31FN2O8S and a molecular weight of 586.64 g/mol. Its IUPAC name is [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate.

Molecular Properties

Compound Name[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate
PubChem CID5278525
Molecular FormulaC29H31FN2O8S
Molecular Weight586.64 g/mol
Exact Mass586.18
IUPAC Name[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate
SMILESCOCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H31FN2O8S/c1-37-19-39-32-28(33)25(17-20-7-5-4-6-8-20)31(18-21-9-15-24(38-2)16-10-21)26(29(32)34)27(40-41(3,35)36)22-11-13-23(30)14-12-22/h4-16,25-27H,17-19H2,1-3H3/t25-,26-,27+/m0/s1
InChIKeyBEGQRBJKSFMHOR-GMQQYTKMSA-N
XLogP3.24
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
3-Benzyl-5-(4-fluoro-benzylidene)-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278534
(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70690224
3-(Hydroxy-phenyl-methyl)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278507
3-[Hydroxy-(4-methoxy-phenyl)-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278508

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate?
The IUPAC name of [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate (CID 5278525) is [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate.
What is the SMILES notation for [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate?
The canonical SMILES for [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate is COCON1C(=O)[C@H]([C@H](OS(C)(=O)=O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate?
The InChIKey is BEGQRBJKSFMHOR-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H31FN2O8S/c1-37-19-39-32-28(33)25(17-20-7-5-4-6-8-20)31(18-21-9-15-24(38-2)16-10-21)26(29(32)34)27(40-41(3,35)36)22-11-13-23(30)14-12-22/h4-16,25-27H,17-19H2,1-3H3/t25-,26-,27+/m0/s1.
What are the key properties of [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate?
[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate has a molecular weight of 586.64 g/mol, XLogP of 3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate is sourced from PubChem (CID 5278525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).