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

C52H68N2O8S — CID 130398733

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]phenyl]methoxy]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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130398733) has the molecular formula C52H68N2O8S and a molecular weight of 881.19 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]phenyl]methoxy]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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130398733
• Molecular Formula: C52H68N2O8S
• Molecular Weight: 881.19 g/mol
• Exact Mass: 880.47
• 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]phenyl]methoxy]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(OCc2ccccc2-c2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C52H68N2O8S/c1-34(2)30-53(47(56)59-32-36-18-14-13-15-19-36)31-42-41(54(52(11,12)60-42)48(57)62-50(6,7)8)28-35-22-24-38(25-23-35)58-33-37-20-16-17-21-39(37)45-44(46(55)61-49(3,4)5)40-29-51(9,10)27-26-43(40)63-45/h13-25,34,41-42H,26-33H2,1-12H3/t41-,42+/m0/s1
• InChIKey: REVZQAHVMARAEU-ACEXITHZSA-N
• XLogP: 12.04
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.19
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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]phenyl]methoxy]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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate (CID 130398733) 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]phenyl]methoxy]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]phenyl]methoxy]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]phenyl]methoxy]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(OCc2ccccc2-c2sc3c(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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is REVZQAHVMARAEU-ACEXITHZSA-N. The full InChI is InChI=1S/C52H68N2O8S/c1-34(2)30-53(47(56)59-32-36-18-14-13-15-19-36)31-42-41(54(52(11,12)60-42)48(57)62-50(6,7)8)28-35-22-24-38(25-23-35)58-33-37-20-16-17-21-39(37)45-44(46(55)61-49(3,4)5)40-29-51(9,10)27-26-43(40)63-45/h13-25,34,41-42H,26-33H2,1-12H3/t41-,42+/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]phenyl]methoxy]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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 881.19 g/mol, XLogP of 12.04, 13 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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl(phenylmethoxycarbonyl)amino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130398733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).