(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one

C34H29N3O5 — CID 102166320

IUPAC(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N3O5/c1-22-29(32(26-17-19-27(20-18-26)37(40)41)35-31(22)25-15-9-4-10-16-25)33(38)36-28(21-42-34(36)39)30(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,22,28-30,32H,21H2,1H3/t22-,28+,29-,32-/m0/s1
InChIKeyIQENDGHJNGCXON-CMIVRYTISA-N
MW559.62 g/mol
LogP6.57
Rot. Bonds7

About (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 102166320) has the molecular formula C34H29N3O5 and a molecular weight of 559.62 g/mol. Its IUPAC name is (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID102166320
Molecular FormulaC34H29N3O5
Molecular Weight559.62 g/mol
Exact Mass559.21
IUPAC Name(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one
SMILESC[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N3O5/c1-22-29(32(26-17-19-27(20-18-26)37(40)41)35-31(22)25-15-9-4-10-16-25)33(38)36-28(21-42-34(36)39)30(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,22,28-30,32H,21H2,1H3/t22-,28+,29-,32-/m0/s1
InChIKeyIQENDGHJNGCXON-CMIVRYTISA-N
XLogP6.57
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
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

(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102166321
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
(4S)-3-[(2R,3S,4S)-5-oxo-2-phenyl-4-propan-2-yloxolane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102465070
(4R)-4-benzhydryl-3-(3-methylidenecyclohexanecarbonyl)-1,3-oxazolidin-2-one
CID 11291807
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
(4R)-4-benzhydryl-3-[(2S,3S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 10530066
(4R)-4-benzhydryl-3-[(2R,3R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-oxooxolane-3-carbonyl]-1,3-oxazolidin-2-one
CID 11800198
methyl (4S)-5-[(4R)-4-benzhydryl-2-oxo-1,3-oxazolidin-3-yl]-4-methyl-2-methylidene-5-oxopentanoate
CID 12007575
propan-2-yl (2R,3R)-3-[(4S)-4-benzhydryl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(4-methoxyphenyl)-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 11353434
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449
(4-nitrophenyl) 4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 22048857
(4S)-3-[(2R,3S)-2-methyl-3-phenyl-3-trimethylsilyloxypropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24746063

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one (CID 102166320) is (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one is C[C@@H]1C(c2ccccc2)=N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1C(=O)OC[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is IQENDGHJNGCXON-CMIVRYTISA-N. The full InChI is InChI=1S/C34H29N3O5/c1-22-29(32(26-17-19-27(20-18-26)37(40)41)35-31(22)25-15-9-4-10-16-25)33(38)36-28(21-42-34(36)39)30(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,22,28-30,32H,21H2,1H3/t22-,28+,29-,32-/m0/s1.
What are the key properties of (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 559.62 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-3-[(2R,3S,4S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102166320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).