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

C47H62N2O7S — CID 130403552

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

tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130403552) has the molecular formula C47H62N2O7S and a molecular weight of 799.09 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130403552
• Molecular Formula: C47H62N2O7S
• Molecular Weight: 799.09 g/mol
• Exact Mass: 798.43
• IUPAC Name: tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCOC(=O)c1c(C#Cc2ccc(C[C@H]3[C@@H](CN(CC(C)C)C(=O)OCc4ccccc4)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
• InChI: InChI=1S/C47H62N2O7S/c1-11-12-26-53-42(50)41-36-28-46(7,8)25-24-39(36)57-40(41)23-22-33-18-20-34(21-19-33)27-37-38(55-47(9,10)49(37)44(52)56-45(4,5)6)30-48(29-32(2)3)43(51)54-31-35-16-14-13-15-17-35/h13-21,32,37-38H,11-12,24-31H2,1-10H3/t37-,38+/m0/s1
• InChIKey: BFGYJESEFIXELB-QPPIDDCLSA-N
• XLogP: 10.20
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.09
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (CID 130403552) is tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)c1c(C#Cc2ccc(C[C@H]3[C@@H](CN(CC(C)C)C(=O)OCc4ccccc4)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2.

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

The InChIKey is BFGYJESEFIXELB-QPPIDDCLSA-N. The full InChI is InChI=1S/C47H62N2O7S/c1-11-12-26-53-42(50)41-36-28-46(7,8)25-24-39(36)57-40(41)23-22-33-18-20-34(21-19-33)27-37-38(55-47(9,10)49(37)44(52)56-45(4,5)6)30-48(29-32(2)3)43(51)54-31-35-16-14-13-15-17-35/h13-21,32,37-38H,11-12,24-31H2,1-10H3/t37-,38+/m0/s1.

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

tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 799.09 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethynyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).