(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C29H33F2N3O5S — CID 68847418

IUPAC(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-40(38,39)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyZJGLHLSGECETOD-TWJOJJKGSA-N
MW573.66 g/mol
LogP2.42
Rot. Bonds6

About (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 68847418) has the molecular formula C29H33F2N3O5S and a molecular weight of 573.66 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID68847418
Molecular FormulaC29H33F2N3O5S
Molecular Weight573.66 g/mol
Exact Mass573.21
IUPAC Name(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C29H33F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-40(38,39)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyZJGLHLSGECETOD-TWJOJJKGSA-N
XLogP2.42
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 68847418) is (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccc(F)cc1F.
What is the InChIKey of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is ZJGLHLSGECETOD-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H33F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-5-3-4-6-19(18)15-20)28(36)34(24)26(22-8-7-21(30)16-23(22)31)29(37)33-9-11-40(38,39)12-10-33/h3-8,16-17,20,24-26H,9-15H2,1-2H3,(H,32,35)/t24-,25-,26-/m1/s1.
What are the key properties of (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 573.66 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 68847418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).