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

C39H60N2O5S — CID 130398728

IUPACtert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)CNC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(CCc2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C39H60N2O5S/c1-25(2)23-40-24-30-29(41(39(11,12)44-30)35(43)46-37(6,7)8)21-27-15-13-26(14-16-27)17-18-32-33(34(42)45-36(3,4)5)28-22-38(9,10)20-19-31(28)47-32/h13-16,25,29-30,40H,17-24H2,1-12H3/t29-,30+/m0/s1
InChIKeyCATFYGDJVNJFSA-XZWHSSHBSA-N
MW668.99 g/mol
LogP8.53
Rot. Bonds10

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]ethyl]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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130398728) has the molecular formula C39H60N2O5S and a molecular weight of 668.99 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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID130398728
Molecular FormulaC39H60N2O5S
Molecular Weight668.99 g/mol
Exact Mass668.42
IUPAC Nametert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)CNC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(CCc2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C39H60N2O5S/c1-25(2)23-40-24-30-29(41(39(11,12)44-30)35(43)46-37(6,7)8)21-27-15-13-26(14-16-27)17-18-32-33(34(42)45-36(3,4)5)28-22-38(9,10)20-19-31(28)47-32/h13-16,25,29-30,40H,17-24H2,1-12H3/t29-,30+/m0/s1
InChIKeyCATFYGDJVNJFSA-XZWHSSHBSA-N
XLogP8.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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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]ethyl]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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (CID 130398728) 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]ethyl]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]ethyl]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]ethyl]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(CCc2sc3c(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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is CATFYGDJVNJFSA-XZWHSSHBSA-N. The full InChI is InChI=1S/C39H60N2O5S/c1-25(2)23-40-24-30-29(41(39(11,12)44-30)35(43)46-37(6,7)8)21-27-15-13-26(14-16-27)17-18-32-33(34(42)45-36(3,4)5)28-22-38(9,10)20-19-31(28)47-32/h13-16,25,29-30,40H,17-24H2,1-12H3/t29-,30+/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]ethyl]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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 668.99 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130398728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).