3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide

C36H37N3O4 — CID 122184717

IUPAC3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@@H]4Cc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H37N3O4/c1-36(2,3)30-16-12-26(13-17-30)22-37-33(40)28-14-18-31(19-15-28)38-34(41)29-11-7-10-27(20-29)23-39-32(24-43-35(39)42)21-25-8-5-4-6-9-25/h4-20,32H,21-24H2,1-3H3,(H,37,40)(H,38,41)/t32-/m0/s1
InChIKeyXVJCPFOBKZATEY-YTTGMZPUSA-N
MW575.71 g/mol
LogP6.73
Rot. Bonds9

About 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide

3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide (PubChem CID 122184717) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide
PubChem CID122184717
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Name3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@@H]4Cc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H37N3O4/c1-36(2,3)30-16-12-26(13-17-30)22-37-33(40)28-14-18-31(19-15-28)38-34(41)29-11-7-10-27(20-29)23-39-32(24-43-35(39)42)21-25-8-5-4-6-9-25/h4-20,32H,21-24H2,1-3H3,(H,37,40)(H,38,41)/t32-/m0/s1
InChIKeyXVJCPFOBKZATEY-YTTGMZPUSA-N
XLogP6.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide
CID 121331678
3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-(pentylcarbamoyl)phenyl]benzamide
CID 122184719
3-[[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-(pentylcarbamoyl)phenyl]benzamide
CID 86582930
3-N-benzyl-5-N-(4-tert-butylphenyl)pyridine-3,5-dicarboxamide
CID 109105034
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99946733
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714
4-N-(3-acetamidophenyl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046750
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide (CID 122184717) is 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@@H]4Cc4ccccc4)c3)cc2)cc1.
What is the InChIKey of 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide?
The InChIKey is XVJCPFOBKZATEY-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-36(2,3)30-16-12-26(13-17-30)22-37-33(40)28-14-18-31(19-15-28)38-34(41)29-11-7-10-27(20-29)23-39-32(24-43-35(39)42)21-25-8-5-4-6-9-25/h4-20,32H,21-24H2,1-3H3,(H,37,40)(H,38,41)/t32-/m0/s1.
What are the key properties of 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide?
3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide has a molecular weight of 575.71 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 122184717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).