tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C39H58N2O6S — CID 11115106

IUPACtert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CS(=O)(=O)N(CC2CCCCC2)C(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C39H58N2O6S/c1-38(2,3)47-37(43)41-33(26-29-18-10-6-11-19-29)36(46-39(41,4)5)34(42)28-48(44,45)40(27-30-20-12-7-13-21-30)35(31-22-14-8-15-23-31)32-24-16-9-17-25-32/h8-9,14-17,22-25,29-30,33-36,42H,6-7,10-13,18-21,26-28H2,1-5H3/t33-,34+,36+/m0/s1
InChIKeyGVBWXECQWOUPCP-GABYNLOESA-N
MW682.97 g/mol
LogP8.06
Rot. Bonds11

About tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11115106) has the molecular formula C39H58N2O6S and a molecular weight of 682.97 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11115106
Molecular FormulaC39H58N2O6S
Molecular Weight682.97 g/mol
Exact Mass682.40
IUPAC Nametert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CS(=O)(=O)N(CC2CCCCC2)C(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C39H58N2O6S/c1-38(2,3)47-37(43)41-33(26-29-18-10-6-11-19-29)36(46-39(41,4)5)34(42)28-48(44,45)40(27-30-20-12-7-13-21-30)35(31-22-14-8-15-23-31)32-24-16-9-17-25-32/h8-9,14-17,22-25,29-30,33-36,42H,6-7,10-13,18-21,26-28H2,1-5H3/t33-,34+,36+/m0/s1
InChIKeyGVBWXECQWOUPCP-GABYNLOESA-N
XLogP8.06
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.97
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11115106) is tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CS(=O)(=O)N(CC2CCCCC2)C(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GVBWXECQWOUPCP-GABYNLOESA-N. The full InChI is InChI=1S/C39H58N2O6S/c1-38(2,3)47-37(43)41-33(26-29-18-10-6-11-19-29)36(46-39(41,4)5)34(42)28-48(44,45)40(27-30-20-12-7-13-21-30)35(31-22-14-8-15-23-31)32-24-16-9-17-25-32/h8-9,14-17,22-25,29-30,33-36,42H,6-7,10-13,18-21,26-28H2,1-5H3/t33-,34+,36+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 682.97 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11115106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).