(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

C27H26N2O2 — CID 7097394

IUPAC(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
SMILESC/C(=C\c1ccccc1)[C@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-19-11-10-16-24(21(19)3)28-18-25(30)29(23-14-8-5-9-15-23)26(27(28)31)20(2)17-22-12-6-4-7-13-22/h4-17,26H,18H2,1-3H3/b20-17+/t26-/m0/s1
InChIKeyJUMWMUFCPNLPTF-GDNFTRMYSA-N
MW410.52 g/mol
LogP5.16
Rot. Bonds4

About (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione

(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione (PubChem CID 7097394) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
PubChem CID7097394
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione
SMILESC/C(=C\c1ccccc1)[C@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccccc1
InChIInChI=1S/C27H26N2O2/c1-19-11-10-16-24(21(19)3)28-18-25(30)29(23-14-8-5-9-15-23)26(27(28)31)20(2)17-22-12-6-4-7-13-22/h4-17,26H,18H2,1-3H3/b20-17+/t26-/m0/s1
InChIKeyJUMWMUFCPNLPTF-GDNFTRMYSA-N
XLogP5.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione (CID 7097394) is (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione is C/C(=C\c1ccccc1)[C@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccccc1.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione?
The InChIKey is JUMWMUFCPNLPTF-GDNFTRMYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-19-11-10-16-24(21(19)3)28-18-25(30)29(23-14-8-5-9-15-23)26(27(28)31)20(2)17-22-12-6-4-7-13-22/h4-17,26H,18H2,1-3H3/b20-17+/t26-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione?
(3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione has a molecular weight of 410.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dimethylphenyl)-4-phenyl-3-[(E)-1-phenylprop-1-en-2-yl]piperazine-2,5-dione is sourced from PubChem (CID 7097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).