(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

C23H38N2O7 — CID 57313236

IUPAC(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCN1C(=O)O[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)[C@@H]1C(=O)O
InChIInChI=1S/C23H38N2O7/c1-7-24-16(19(26)27)18(30-20(24)28)17-15(13-14-11-9-8-10-12-14)25(23(5,6)31-17)21(29)32-22(2,3)4/h14-18H,7-13H2,1-6H3,(H,26,27)/t15-,16+,17+,18-/m0/s1
InChIKeyLQPLJOYYGQTKCH-MLHJIOFPSA-N
MW454.56 g/mol
LogP3.99
Rot. Bonds5

About (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 57313236) has the molecular formula C23H38N2O7 and a molecular weight of 454.56 g/mol. Its IUPAC name is (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID57313236
Molecular FormulaC23H38N2O7
Molecular Weight454.56 g/mol
Exact Mass454.27
IUPAC Name(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCCN1C(=O)O[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)[C@@H]1C(=O)O
InChIInChI=1S/C23H38N2O7/c1-7-24-16(19(26)27)18(30-20(24)28)17-15(13-14-11-9-8-10-12-14)25(23(5,6)31-17)21(29)32-22(2,3)4/h14-18H,7-13H2,1-6H3,(H,26,27)/t15-,16+,17+,18-/m0/s1
InChIKeyLQPLJOYYGQTKCH-MLHJIOFPSA-N
XLogP3.99
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 57313236) is (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is CCN1C(=O)O[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)[C@@H]1C(=O)O.
What is the InChIKey of (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is LQPLJOYYGQTKCH-MLHJIOFPSA-N. The full InChI is InChI=1S/C23H38N2O7/c1-7-24-16(19(26)27)18(30-20(24)28)17-15(13-14-11-9-8-10-12-14)25(23(5,6)31-17)21(29)32-22(2,3)4/h14-18H,7-13H2,1-6H3,(H,26,27)/t15-,16+,17+,18-/m0/s1.
What are the key properties of (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 454.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-ethyl-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 57313236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).