tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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 130239774

IUPACtert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CNCC(C)C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C39H60N2O5S/c1-11-12-21-44-35(42)34-29-23-38(7,8)20-19-32(29)47-33(34)18-17-27-13-15-28(16-14-27)22-30-31(25-40-24-26(2)3)45-39(9,10)41(30)36(43)46-37(4,5)6/h13-16,26,30-31,40H,11-12,17-25H2,1-10H3/t30-,31+/m0/s1
InChIKeyVQDOBBJPONOICW-IOWSJCHKSA-N
MW668.99 g/mol
LogP8.53
Rot. Bonds13

About tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-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 130239774) 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-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID130239774
Molecular FormulaC39H60N2O5S
Molecular Weight668.99 g/mol
Exact Mass668.42
IUPAC Nametert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CNCC(C)C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C39H60N2O5S/c1-11-12-21-44-35(42)34-29-23-38(7,8)20-19-32(29)47-33(34)18-17-27-13-15-28(16-14-27)22-30-31(25-40-24-26(2)3)45-39(9,10)41(30)36(43)46-37(4,5)6/h13-16,26,30-31,40H,11-12,17-25H2,1-10H3/t30-,31+/m0/s1
InChIKeyVQDOBBJPONOICW-IOWSJCHKSA-N
XLogP8.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate (CID 130239774) is tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[(2-methylpropylamino)methyl]-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CNCC(C)C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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 VQDOBBJPONOICW-IOWSJCHKSA-N. The full InChI is InChI=1S/C39H60N2O5S/c1-11-12-21-44-35(42)34-29-23-38(7,8)20-19-32(29)47-33(34)18-17-27-13-15-28(16-14-27)22-30-31(25-40-24-26(2)3)45-39(9,10)41(30)36(43)46-37(4,5)6/h13-16,26,30-31,40H,11-12,17-25H2,1-10H3/t30-,31+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-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-(3-butoxycarbonyl-5,5-dimethyl-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, 13 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-(3-butoxycarbonyl-5,5-dimethyl-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 130239774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).