benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate

C28H26F2N2O5 — CID 58388237

IUPACbenzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate
SMILESO=C(NC[C@H](Cc1ccc(F)c(F)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H26F2N2O5/c29-24-12-11-21(15-25(24)30)13-22(16-31-27(34)36-17-20-9-5-2-6-10-20)26(33)32-23(18-37-28(32)35)14-19-7-3-1-4-8-19/h1-12,15,22-23H,13-14,16-18H2,(H,31,34)/t22-,23+/m0/s1
InChIKeyDSKWSLFIGWLQDI-XZOQPEGZSA-N
MW508.52 g/mol
LogP4.64
Rot. Bonds9

About benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate

benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate (PubChem CID 58388237) has the molecular formula C28H26F2N2O5 and a molecular weight of 508.52 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate
PubChem CID58388237
Molecular FormulaC28H26F2N2O5
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Namebenzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate
SMILESO=C(NC[C@H](Cc1ccc(F)c(F)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H26F2N2O5/c29-24-12-11-21(15-25(24)30)13-22(16-31-27(34)36-17-20-9-5-2-6-10-20)26(33)32-23(18-37-28(32)35)14-19-7-3-1-4-8-19/h1-12,15,22-23H,13-14,16-18H2,(H,31,34)/t22-,23+/m0/s1
InChIKeyDSKWSLFIGWLQDI-XZOQPEGZSA-N
XLogP4.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate (CID 58388237) is benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate is O=C(NC[C@H](Cc1ccc(F)c(F)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate?
The InChIKey is DSKWSLFIGWLQDI-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H26F2N2O5/c29-24-12-11-21(15-25(24)30)13-22(16-31-27(34)36-17-20-9-5-2-6-10-20)26(33)32-23(18-37-28(32)35)14-19-7-3-1-4-8-19/h1-12,15,22-23H,13-14,16-18H2,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate?
benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate has a molecular weight of 508.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,4-difluorophenyl)methyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 58388237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).