[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid

C33H38N2O7 — CID 67304808

IUPAC[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid
SMILESCCOC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(O)c1ccc(-c2cccc(C(NC(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H38N2O7/c1-5-41-28(30(37)35-26(20-42-32(35)40)18-21-10-7-6-8-11-21)27(36)23-16-14-22(15-17-23)24-12-9-13-25(19-24)29(33(2,3)4)34-31(38)39/h6-17,19,26-29,34,36H,5,18,20H2,1-4H3,(H,38,39)
InChIKeyOWAISUSVCIIPDL-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.74
Rot. Bonds10

About [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid

[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67304808) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67304808
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid
SMILESCCOC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(O)c1ccc(-c2cccc(C(NC(=O)O)C(C)(C)C)c2)cc1
InChIInChI=1S/C33H38N2O7/c1-5-41-28(30(37)35-26(20-42-32(35)40)18-21-10-7-6-8-11-21)27(36)23-16-14-22(15-17-23)24-12-9-13-25(19-24)29(33(2,3)4)34-31(38)39/h6-17,19,26-29,34,36H,5,18,20H2,1-4H3,(H,38,39)
InChIKeyOWAISUSVCIIPDL-UHFFFAOYSA-N
XLogP5.74
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]methyl-tert-butylcarbamic acid
CID 67304813
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 68773458
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
methyl (2S,3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-2-methyl-4-oxobutanoate
CID 102002465
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid (CID 67304808) is [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid is CCOC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(O)c1ccc(-c2cccc(C(NC(=O)O)C(C)(C)C)c2)cc1.
What is the InChIKey of [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is OWAISUSVCIIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-5-41-28(30(37)35-26(20-42-32(35)40)18-21-10-7-6-8-11-21)27(36)23-16-14-22(15-17-23)24-12-9-13-25(19-24)29(33(2,3)4)34-31(38)39/h6-17,19,26-29,34,36H,5,18,20H2,1-4H3,(H,38,39).
What are the key properties of [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
[1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 574.67 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-ethoxy-1-hydroxy-3-oxopropyl]phenyl]phenyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67304808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).