tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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 130403554

IUPACtert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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)OCC(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C39H60N2O5S/c1-25(2)22-40-23-31-30(41(39(10,11)45-31)36(43)46-37(5,6)7)20-28-14-12-27(13-15-28)16-17-33-34(35(42)44-24-26(3)4)29-21-38(8,9)19-18-32(29)47-33/h12-15,25-26,30-31,40H,16-24H2,1-11H3/t30-,31+/m0/s1
InChIKeySDASCDPFXYDCCT-IOWSJCHKSA-N
MW668.99 g/mol
LogP8.39
Rot. Bonds12

About tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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 130403554) 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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID130403554
Molecular FormulaC39H60N2O5S
Molecular Weight668.99 g/mol
Exact Mass668.42
IUPAC Nametert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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)OCC(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C39H60N2O5S/c1-25(2)22-40-23-31-30(41(39(10,11)45-31)36(43)46-37(5,6)7)20-28-14-12-27(13-15-28)16-17-33-34(35(42)44-24-26(3)4)29-21-38(8,9)19-18-32(29)47-33/h12-15,25-26,30-31,40H,16-24H2,1-11H3/t30-,31+/m0/s1
InChIKeySDASCDPFXYDCCT-IOWSJCHKSA-N
XLogP8.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (CID 130403554) is tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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)OCC(C)C)CC(C)(C)CC3)cc1.
What is the InChIKey of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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 SDASCDPFXYDCCT-IOWSJCHKSA-N. The full InChI is InChI=1S/C39H60N2O5S/c1-25(2)22-40-23-31-30(41(39(10,11)45-31)36(43)46-37(5,6)7)20-28-14-12-27(13-15-28)16-17-33-34(35(42)44-24-26(3)4)29-21-38(8,9)19-18-32(29)47-33/h12-15,25-26,30-31,40H,16-24H2,1-11H3/t30-,31+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[4-[2-[5,5-dimethyl-3-(2-methylpropoxycarbonyl)-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-methylpropoxycarbonyl)-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 8.39, 12 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-methylpropoxycarbonyl)-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 130403554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).