N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide

C30H25N3O5 — CID 132990264

IUPACN-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
SMILESO=C(N[C@]1(Cc2ccccc2)C(=O)ON(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C30H25N3O5/c34-28(25-14-8-3-9-15-25)31-30(20-22-10-4-1-5-11-22)27(24-16-18-26(19-17-24)33(36)37)32(38-29(30)35)21-23-12-6-2-7-13-23/h1-19,27H,20-21H2,(H,31,34)/t27-,30-/m0/s1
InChIKeyFRYRDCKYICHNBM-FIBWVYCGSA-N
MW507.55 g/mol
LogP5.02
Rot. Bonds8

About N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide

N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide (PubChem CID 132990264) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
PubChem CID132990264
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC NameN-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide
SMILESO=C(N[C@]1(Cc2ccccc2)C(=O)ON(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C30H25N3O5/c34-28(25-14-8-3-9-15-25)31-30(20-22-10-4-1-5-11-22)27(24-16-18-26(19-17-24)33(36)37)32(38-29(30)35)21-23-12-6-2-7-13-23/h1-19,27H,20-21H2,(H,31,34)/t27-,30-/m0/s1
InChIKeyFRYRDCKYICHNBM-FIBWVYCGSA-N
XLogP5.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 2857217
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide?
The IUPAC name of N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide (CID 132990264) is N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide.
What is the SMILES notation for N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide?
The canonical SMILES for N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide is O=C(N[C@]1(Cc2ccccc2)C(=O)ON(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide?
The InChIKey is FRYRDCKYICHNBM-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H25N3O5/c34-28(25-14-8-3-9-15-25)31-30(20-22-10-4-1-5-11-22)27(24-16-18-26(19-17-24)33(36)37)32(38-29(30)35)21-23-12-6-2-7-13-23/h1-19,27H,20-21H2,(H,31,34)/t27-,30-/m0/s1.
What are the key properties of N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide?
N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide has a molecular weight of 507.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-2,4-dibenzyl-3-(4-nitrophenyl)-5-oxo-1,2-oxazolidin-4-yl]benzamide is sourced from PubChem (CID 132990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).