1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione

C37H40N2O7S2 — CID 101399116

IUPAC1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CSC2C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C(SCc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C37H40N2O7S2/c1-42-29-15-11-26(12-16-29)23-47-36-35(41)39(22-28-19-31(44-3)33(46-5)32(20-28)45-4)37(48-24-27-13-17-30(43-2)18-14-27)34(40)38(36)21-25-9-7-6-8-10-25/h6-20,36-37H,21-24H2,1-5H3
InChIKeyBQRZBYKHEXIXQC-UHFFFAOYSA-N
MW688.87 g/mol
LogP6.62
Rot. Bonds15

About 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione

1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 101399116) has the molecular formula C37H40N2O7S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID101399116
Molecular FormulaC37H40N2O7S2
Molecular Weight688.87 g/mol
Exact Mass688.23
IUPAC Name1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CSC2C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C(SCc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C37H40N2O7S2/c1-42-29-15-11-26(12-16-29)23-47-36-35(41)39(22-28-19-31(44-3)33(46-5)32(20-28)45-4)37(48-24-27-13-17-30(43-2)18-14-27)34(40)38(36)21-25-9-7-6-8-10-25/h6-20,36-37H,21-24H2,1-5H3
InChIKeyBQRZBYKHEXIXQC-UHFFFAOYSA-N
XLogP6.62
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione (CID 101399116) is 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione is COc1ccc(CSC2C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)C(SCc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is BQRZBYKHEXIXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O7S2/c1-42-29-15-11-26(12-16-29)23-47-36-35(41)39(22-28-19-31(44-3)33(46-5)32(20-28)45-4)37(48-24-27-13-17-30(43-2)18-14-27)34(40)38(36)21-25-9-7-6-8-10-25/h6-20,36-37H,21-24H2,1-5H3.
What are the key properties of 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione?
1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 688.87 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,6-bis[(4-methoxyphenyl)methylsulfanyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 101399116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).