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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate

C47H62N2O7S — CID 130398729

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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130398729) 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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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: 130398729
• Molecular Formula: C47H62N2O7S
• Molecular Weight: 799.09 g/mol
• Exact Mass: 798.43
• 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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(C#Cc2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C47H62N2O7S/c1-31(2)28-48(42(51)53-30-34-16-14-13-15-17-34)29-37-36(49(47(11,12)54-37)43(52)56-45(6,7)8)26-33-20-18-32(19-21-33)22-23-39-40(41(50)55-44(3,4)5)35-27-46(9,10)25-24-38(35)57-39/h13-21,31,36-37H,24-30H2,1-12H3/t36-,37+/m0/s1
• InChIKey: LPHWHAKWXAJCOO-PQQNNWGCSA-N
• XLogP: 10.20
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• 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': '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]-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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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 130398729) 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]-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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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 CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(C#Cc2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1)C(=O)OCc1ccccc1.

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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is LPHWHAKWXAJCOO-PQQNNWGCSA-N. The full InChI is InChI=1S/C47H62N2O7S/c1-31(2)28-48(42(51)53-30-34-16-14-13-15-17-34)29-37-36(49(47(11,12)54-37)43(52)56-45(6,7)8)26-33-20-18-32(19-21-33)22-23-39-40(41(50)55-44(3,4)5)35-27-46(9,10)25-24-38(35)57-39/h13-21,31,36-37H,24-30H2,1-12H3/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]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-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]-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, 9 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-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-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 130398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).