sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide

C47H65N4NaO16S2 — CID 158063290

About sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide

sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide (PubChem CID 158063290) has the molecular formula C47H65N4NaO16S2 and a molecular weight of 1029.17 g/mol. Its IUPAC name is sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide
• PubChem CID: 158063290
• Molecular Formula: C47H65N4NaO16S2
• Molecular Weight: 1029.17 g/mol
• Exact Mass: 1028.37
• IUPAC Name: sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide
• SMILES: CCO.COC(=O)c1ccc(-c2nc(CS(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(C)o2)cc1.Cc1oc(-c2ccc(C(=O)O)cc2)nc1CS(=O)(=O)C1CCN(C(=O)OC(C)(C)C)CC1.[Na+].[OH-]
• InChI: InChI=1S/C23H30N2O7S.C22H28N2O7S.C2H6O.Na.H2O/c1-15-19(24-20(31-15)16-6-8-17(9-7-16)21(26)30-5)14-33(28,29)18-10-12-25(13-11-18)22(27)32-23(2,3)4;1-14-18(23-19(30-14)15-5-7-16(8-6-15)20(25)26)13-32(28,29)17-9-11-24(12-10-17)21(27)31-22(2,3)4;1-2-3;;/h6-9,18H,10-14H2,1-5H3;5-8,17H,9-13H2,1-4H3,(H,25,26);3H,2H2,1H3;;1H2/q;;;+1;/p-1
• InChIKey: FKXLVNYDLJBPAM-UHFFFAOYSA-M
• XLogP: 4.24
• TPSA: 293.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide?

The IUPAC name of sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide (CID 158063290) is sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide is CCO.COC(=O)c1ccc(-c2nc(CS(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(C)o2)cc1.Cc1oc(-c2ccc(C(=O)O)cc2)nc1CS(=O)(=O)C1CCN(C(=O)OC(C)(C)C)CC1.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide?

The InChIKey is FKXLVNYDLJBPAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N2O7S.C22H28N2O7S.C2H6O.Na.H2O/c1-15-19(24-20(31-15)16-6-8-17(9-7-16)21(26)30-5)14-33(28,29)18-10-12-25(13-11-18)22(27)32-23(2,3)4;1-14-18(23-19(30-14)15-5-7-16(8-6-15)20(25)26)13-32(28,29)17-9-11-24(12-10-17)21(27)31-22(2,3)4;1-2-3;;/h6-9,18H,10-14H2,1-5H3;5-8,17H,9-13H2,1-4H3,(H,25,26);3H,2H2,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide?

sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide has a molecular weight of 1029.17 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide is sourced from PubChem (CID 158063290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).