tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C46H62N2O8S2 — CID 130398723

About tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 130398723) has the molecular formula C46H62N2O8S2 and a molecular weight of 835.14 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130398723
• Molecular Formula: C46H62N2O8S2
• Molecular Weight: 835.14 g/mol
• Exact Mass: 834.39
• IUPAC Name: tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccc(C#Cc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C46H62N2O8S2/c1-30(2)28-47(58(51,52)34-21-19-33(53-13)20-22-34)29-37-36(48(46(11,12)54-37)42(50)56-44(6,7)8)26-32-16-14-31(15-17-32)18-23-39-40(41(49)55-43(3,4)5)35-27-45(9,10)25-24-38(35)57-39/h14-17,19-22,30,36-37H,24-29H2,1-13H3/t36-,37+/m0/s1
• InChIKey: JQUANLFMGCOSRQ-PQQNNWGCSA-N
• XLogP: 9.26
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.14
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 130398723) is tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccc(C#Cc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1.

What is the InChIKey of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is JQUANLFMGCOSRQ-PQQNNWGCSA-N. The full InChI is InChI=1S/C46H62N2O8S2/c1-30(2)28-47(58(51,52)34-21-19-33(53-13)20-22-34)29-37-36(48(46(11,12)54-37)42(50)56-44(6,7)8)26-32-16-14-31(15-17-32)18-23-39-40(41(49)55-43(3,4)5)35-27-45(9,10)25-24-38(35)57-39/h14-17,19-22,30,36-37H,24-29H2,1-13H3/t36-,37+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 835.14 g/mol, XLogP of 9.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethynyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130398723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).