(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide

C29H35F2N3O5S — CID 57439028

IUPAC(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C29H35F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-7-5-6-8-19(18)15-20)28(36)34(24)26(22-10-9-21(30)16-23(22)31)29(37)33(3)11-12-40(4,38)39/h5-10,16-17,20,24-26H,11-15H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyWZPSFYUTZRFJKG-TWJOJJKGSA-N
MW575.68 g/mol
LogP2.67
Rot. Bonds9

About (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide (PubChem CID 57439028) has the molecular formula C29H35F2N3O5S and a molecular weight of 575.68 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide
PubChem CID57439028
Molecular FormulaC29H35F2N3O5S
Molecular Weight575.68 g/mol
Exact Mass575.23
IUPAC Name(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCS(C)(=O)=O)c1ccc(F)cc1F
InChIInChI=1S/C29H35F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-7-5-6-8-19(18)15-20)28(36)34(24)26(22-10-9-21(30)16-23(22)31)29(37)33(3)11-12-40(4,38)39/h5-10,16-17,20,24-26H,11-15H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1
InChIKeyWZPSFYUTZRFJKG-TWJOJJKGSA-N
XLogP2.67
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide (CID 57439028) is (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCS(C)(=O)=O)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is WZPSFYUTZRFJKG-TWJOJJKGSA-N. The full InChI is InChI=1S/C29H35F2N3O5S/c1-17(2)13-24-27(35)32-25(20-14-18-7-5-6-8-19(18)15-20)28(36)34(24)26(22-10-9-21(30)16-23(22)31)29(37)33(3)11-12-40(4,38)39/h5-10,16-17,20,24-26H,11-15H2,1-4H3,(H,32,35)/t24-,25-,26-/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide?
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 575.68 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methyl-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 57439028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).