tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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 130403006

About tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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 130403006) 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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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: 130403006
• 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-methylpropoxycarbonyl)-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)OCC(C)C)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C46H62N2O8S2/c1-30(2)27-47(58(51,52)35-20-18-34(53-12)19-21-35)28-38-37(48(46(10,11)55-38)43(50)56-44(5,6)7)25-33-15-13-32(14-16-33)17-22-40-41(42(49)54-29-31(3)4)36-26-45(8,9)24-23-39(36)57-40/h13-16,18-21,30-31,37-38H,23-29H2,1-12H3/t37-,38+/m0/s1
• InChIKey: KPAAICMTXCZXCX-QPPIDDCLSA-N
• XLogP: 9.11
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.14
LogP ≤ 5	9.11
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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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 130403006) is tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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)OCC(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-methylpropoxycarbonyl)-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 KPAAICMTXCZXCX-QPPIDDCLSA-N. The full InChI is InChI=1S/C46H62N2O8S2/c1-30(2)27-47(58(51,52)35-20-18-34(53-12)19-21-35)28-38-37(48(46(10,11)55-38)43(50)56-44(5,6)7)25-33-15-13-32(14-16-33)17-22-40-41(42(49)54-29-31(3)4)36-26-45(8,9)24-23-39(36)57-40/h13-16,18-21,30-31,37-38H,23-29H2,1-12H3/t37-,38+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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 9.11, 12 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-methylpropoxycarbonyl)-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 130403006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).