(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid

C29H32F2N2O6 — CID 68843245

IUPAC(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid
SMILESCC(=O)OC(C)[C@@](C(=O)O)(c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C29H32F2N2O6/c1-15(2)11-24-26(35)32-25(20-12-18-7-5-6-8-19(18)13-20)27(36)33(24)29(28(37)38,16(3)39-17(4)34)22-10-9-21(30)14-23(22)31/h5-10,14-16,20,24-25H,11-13H2,1-4H3,(H,32,35)(H,37,38)/t16?,24-,25-,29+/m1/s1
InChIKeyRDIIEHLAGHRQAU-BCCPSGROSA-N
MW542.58 g/mol
LogP3.35
Rot. Bonds8

About (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid

(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid (PubChem CID 68843245) has the molecular formula C29H32F2N2O6 and a molecular weight of 542.58 g/mol. Its IUPAC name is (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid
PubChem CID68843245
Molecular FormulaC29H32F2N2O6
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid
SMILESCC(=O)OC(C)[C@@](C(=O)O)(c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C29H32F2N2O6/c1-15(2)11-24-26(35)32-25(20-12-18-7-5-6-8-19(18)13-20)27(36)33(24)29(28(37)38,16(3)39-17(4)34)22-10-9-21(30)14-23(22)31/h5-10,14-16,20,24-25H,11-13H2,1-4H3,(H,32,35)(H,37,38)/t16?,24-,25-,29+/m1/s1
InChIKeyRDIIEHLAGHRQAU-BCCPSGROSA-N
XLogP3.35
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid?
The IUPAC name of (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid (CID 68843245) is (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid?
The canonical SMILES for (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid is CC(=O)OC(C)[C@@](C(=O)O)(c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C.
What is the InChIKey of (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid?
The InChIKey is RDIIEHLAGHRQAU-BCCPSGROSA-N. The full InChI is InChI=1S/C29H32F2N2O6/c1-15(2)11-24-26(35)32-25(20-12-18-7-5-6-8-19(18)13-20)27(36)33(24)29(28(37)38,16(3)39-17(4)34)22-10-9-21(30)14-23(22)31/h5-10,14-16,20,24-25H,11-13H2,1-4H3,(H,32,35)(H,37,38)/t16?,24-,25-,29+/m1/s1.
What are the key properties of (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid?
(2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid has a molecular weight of 542.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyloxy-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 68843245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).