(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C32H44N2O8S — CID 67748421

IUPAC(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCOC(=O)CN(C(c1ccccc1)c1ccccc1)S(=O)(=O)CC(O)[C@H]1OC(C)(C)N(C(=O)O)[C@H]1CC1CCCCC1
InChIInChI=1S/C32H44N2O8S/c1-4-41-28(36)21-33(29(24-16-10-6-11-17-24)25-18-12-7-13-19-25)43(39,40)22-27(35)30-26(20-23-14-8-5-9-15-23)34(31(37)38)32(2,3)42-30/h6-7,10-13,16-19,23,26-27,29-30,35H,4-5,8-9,14-15,20-22H2,1-3H3,(H,37,38)/t26-,27?,30-/m0/s1
InChIKeyDMBPCJRENMODNZ-ZJHKYUCMSA-N
MW616.78 g/mol
LogP4.79
Rot. Bonds12

About (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67748421) has the molecular formula C32H44N2O8S and a molecular weight of 616.78 g/mol. Its IUPAC name is (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID67748421
Molecular FormulaC32H44N2O8S
Molecular Weight616.78 g/mol
Exact Mass616.28
IUPAC Name(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCOC(=O)CN(C(c1ccccc1)c1ccccc1)S(=O)(=O)CC(O)[C@H]1OC(C)(C)N(C(=O)O)[C@H]1CC1CCCCC1
InChIInChI=1S/C32H44N2O8S/c1-4-41-28(36)21-33(29(24-16-10-6-11-17-24)25-18-12-7-13-19-25)43(39,40)22-27(35)30-26(20-23-14-8-5-9-15-23)34(31(37)38)32(2,3)42-30/h6-7,10-13,16-19,23,26-27,29-30,35H,4-5,8-9,14-15,20-22H2,1-3H3,(H,37,38)/t26-,27?,30-/m0/s1
InChIKeyDMBPCJRENMODNZ-ZJHKYUCMSA-N
XLogP4.79
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 67748421) is (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CCOC(=O)CN(C(c1ccccc1)c1ccccc1)S(=O)(=O)CC(O)[C@H]1OC(C)(C)N(C(=O)O)[C@H]1CC1CCCCC1.
What is the InChIKey of (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is DMBPCJRENMODNZ-ZJHKYUCMSA-N. The full InChI is InChI=1S/C32H44N2O8S/c1-4-41-28(36)21-33(29(24-16-10-6-11-17-24)25-18-12-7-13-19-25)43(39,40)22-27(35)30-26(20-23-14-8-5-9-15-23)34(31(37)38)32(2,3)42-30/h6-7,10-13,16-19,23,26-27,29-30,35H,4-5,8-9,14-15,20-22H2,1-3H3,(H,37,38)/t26-,27?,30-/m0/s1.
What are the key properties of (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 616.78 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[2-[benzhydryl-(2-ethoxy-2-oxoethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67748421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).