(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione

C26H32N2O4S — CID 59817949

IUPAC(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)15-21-24(29)27-23(20-13-17-9-5-6-10-18(17)14-20)25(30)28(21)16-19-11-7-8-12-22(19)33(4,31)32/h5-12,20-21,23H,13-16H2,1-4H3,(H,27,29)/t21-,23-/m1/s1
InChIKeyLDHKWFHYVZMRKV-FYYLOGMGSA-N
MW468.62 g/mol
LogP3.14
Rot. Bonds5

About (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione (PubChem CID 59817949) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione
PubChem CID59817949
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione
SMILESCC(C)(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)15-21-24(29)27-23(20-13-17-9-5-6-10-18(17)14-20)25(30)28(21)16-19-11-7-8-12-22(19)33(4,31)32/h5-12,20-21,23H,13-16H2,1-4H3,(H,27,29)/t21-,23-/m1/s1
InChIKeyLDHKWFHYVZMRKV-FYYLOGMGSA-N
XLogP3.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione (CID 59817949) is (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione is CC(C)(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(C)(=O)=O.
What is the InChIKey of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is LDHKWFHYVZMRKV-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-26(2,3)15-21-24(29)27-23(20-13-17-9-5-6-10-18(17)14-20)25(30)28(21)16-19-11-7-8-12-22(19)33(4,31)32/h5-12,20-21,23H,13-16H2,1-4H3,(H,27,29)/t21-,23-/m1/s1.
What are the key properties of (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione?
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 468.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,2-dimethylpropyl)-1-[(2-methylsulfonylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 59817949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).