[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate

C35H40N2O8 — CID 10651465

IUPAC[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate
SMILESCC(C)[C@H](CCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)OCc1ccccc1
InChIInChI=1S/C35H40N2O8/c1-23(2)30(43-22-26-12-7-5-8-13-26)16-11-17-31(44-34(39)28-18-20-29(21-19-28)37(41)42)24(3)33(38)36-25(4)32(45-35(36)40)27-14-9-6-10-15-27/h5-10,12-15,18-21,23-25,30-32H,11,16-17,22H2,1-4H3/t24-,25-,30+,31-,32-/m1/s1
InChIKeyHZHDDUIYWVQCQW-DKINNTSQSA-N
MW616.71 g/mol
LogP7.28
Rot. Bonds14

About [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate

[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate (PubChem CID 10651465) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate
PubChem CID10651465
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate
SMILESCC(C)[C@H](CCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)OCc1ccccc1
InChIInChI=1S/C35H40N2O8/c1-23(2)30(43-22-26-12-7-5-8-13-26)16-11-17-31(44-34(39)28-18-20-29(21-19-28)37(41)42)24(3)33(38)36-25(4)32(45-35(36)40)27-14-9-6-10-15-27/h5-10,12-15,18-21,23-25,30-32H,11,16-17,22H2,1-4H3/t24-,25-,30+,31-,32-/m1/s1
InChIKeyHZHDDUIYWVQCQW-DKINNTSQSA-N
XLogP7.28
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-3-[(2S)-2-methoxy-3-phenylmethoxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10981479
[(1R,2R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylmethoxyhexadecan-2-yl] 4-nitrobenzoate
CID 11490543
(4R,5R)-4-methyl-5-phenyl-3-[(2R,4R)-2,4,8-trimethylnonanoyl]-1,3-oxazolidin-2-one
CID 91025395
(4R,5S)-4-methyl-5-phenyl-3-[(Z)-5-phenylmethoxypent-2-enoyl]-1,3-oxazolidin-2-one
CID 11079051
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
CID 24767032
(4R,5S)-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15714296
butan-2-yl 4-nitrobenzoate
CID 591695

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate (CID 10651465) is [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate is CC(C)[C@H](CCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)OCc1ccccc1.
What is the InChIKey of [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate?
The InChIKey is HZHDDUIYWVQCQW-DKINNTSQSA-N. The full InChI is InChI=1S/C35H40N2O8/c1-23(2)30(43-22-26-12-7-5-8-13-26)16-11-17-31(44-34(39)28-18-20-29(21-19-28)37(41)42)24(3)33(38)36-25(4)32(45-35(36)40)27-14-9-6-10-15-27/h5-10,12-15,18-21,23-25,30-32H,11,16-17,22H2,1-4H3/t24-,25-,30+,31-,32-/m1/s1.
What are the key properties of [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate?
[(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate has a molecular weight of 616.71 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,7S)-2,8-dimethyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-7-phenylmethoxynonan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 10651465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).