tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C37H48N6O7S — CID 170403226

About tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 170403226) has the molecular formula C37H48N6O7S and a molecular weight of 720.89 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 170403226
• Molecular Formula: C37H48N6O7S
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.33
• IUPAC Name: tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)CC1)CO2
• InChI: InChI=1S/C37H48N6O7S/c1-24-10-8-11-25(2)31(24)29-19-30-40-33(39-29)41-51(46,47)28-13-9-12-26(18-28)32(44)38-22-37(23-48-30)14-16-42(17-15-37)20-27-21-49-36(6,7)43(27)34(45)50-35(3,4)5/h8-13,18-19,27H,14-17,20-23H2,1-7H3,(H,38,44)(H,39,40,41)/t27-/m0/s1
• InChIKey: SKKJFAFLAYLDFG-MHZLTWQESA-N
• XLogP: 5.14
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 170403226) is tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)CC1)CO2.

What is the InChIKey of tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is SKKJFAFLAYLDFG-MHZLTWQESA-N. The full InChI is InChI=1S/C37H48N6O7S/c1-24-10-8-11-25(2)31(24)29-19-30-40-33(39-29)41-51(46,47)28-13-9-12-26(18-28)32(44)38-22-37(23-48-30)14-16-42(17-15-37)20-27-21-49-36(6,7)43(27)34(45)50-35(3,4)5/h8-13,18-19,27H,14-17,20-23H2,1-7H3,(H,38,44)(H,39,40,41)/t27-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 720.89 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 170403226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).