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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate

C44H62N2O6S — CID 130253058

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-methylpropylamino)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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130253058) has the molecular formula C44H62N2O6S and a molecular weight of 747.06 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-methylpropylamino)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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130253058
• Molecular Formula: C44H62N2O6S
• Molecular Weight: 747.06 g/mol
• Exact Mass: 746.43
• 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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)CNC[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
• InChI: InChI=1S/C44H62N2O6S/c1-28(2)25-45-26-35-34(46(44(11,12)50-35)40(48)52-42(6,7)8)23-29-17-19-31(20-18-29)49-27-30-15-13-14-16-32(30)38-37(39(47)51-41(3,4)5)33-24-43(9,10)22-21-36(33)53-38/h13-20,28,34-35,45H,21-27H2,1-12H3/t34-,35+/m0/s1
• InChIKey: KGZYDTJUOBYQIO-OIDHKYIRSA-N
• XLogP: 9.99
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.06
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methylpropylamino)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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (CID 130253058) 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-methylpropylamino)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-methylpropylamino)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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)CNC[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.

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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is KGZYDTJUOBYQIO-OIDHKYIRSA-N. The full InChI is InChI=1S/C44H62N2O6S/c1-28(2)25-45-26-35-34(46(44(11,12)50-35)40(48)52-42(6,7)8)23-29-17-19-31(20-18-29)49-27-30-15-13-14-16-32(30)38-37(39(47)51-41(3,4)5)33-24-43(9,10)22-21-36(33)53-38/h13-20,28,34-35,45H,21-27H2,1-12H3/t34-,35+/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-methylpropylamino)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-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 747.06 g/mol, XLogP of 9.99, 11 rotatable bonds, 1 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]phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130253058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).