tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C46H66N2O8S2 — CID 130402952

IUPACtert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C46H66N2O8S2/c1-12-13-26-54-42(49)41-36-28-45(7,8)25-24-39(36)57-40(41)23-18-32-14-16-33(17-15-32)27-37-38(55-46(9,10)48(37)43(50)56-44(4,5)6)30-47(29-31(2)3)58(51,52)35-21-19-34(53-11)20-22-35/h14-17,19-22,31,37-38H,12-13,18,23-30H2,1-11H3/t37-,38+/m0/s1
InChIKeyDSONHBSLITWOHB-QPPIDDCLSA-N
MW839.17 g/mol
LogP9.64
Rot. Bonds16

About tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 130402952) has the molecular formula C46H66N2O8S2 and a molecular weight of 839.17 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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID130402952
Molecular FormulaC46H66N2O8S2
Molecular Weight839.17 g/mol
Exact Mass838.43
IUPAC Nametert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
InChIInChI=1S/C46H66N2O8S2/c1-12-13-26-54-42(49)41-36-28-45(7,8)25-24-39(36)57-40(41)23-18-32-14-16-33(17-15-32)27-37-38(55-46(9,10)48(37)43(50)56-44(4,5)6)30-47(29-31(2)3)58(51,52)35-21-19-34(53-11)20-22-35/h14-17,19-22,31,37-38H,12-13,18,23-30H2,1-11H3/t37-,38+/m0/s1
InChIKeyDSONHBSLITWOHB-QPPIDDCLSA-N
XLogP9.64
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.17
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 130402952) is tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DSONHBSLITWOHB-QPPIDDCLSA-N. The full InChI is InChI=1S/C46H66N2O8S2/c1-12-13-26-54-42(49)41-36-28-45(7,8)25-24-39(36)57-40(41)23-18-32-14-16-33(17-15-32)27-37-38(55-46(9,10)48(37)43(50)56-44(4,5)6)30-47(29-31(2)3)58(51,52)35-21-19-34(53-11)20-22-35/h14-17,19-22,31,37-38H,12-13,18,23-30H2,1-11H3/t37-,38+/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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-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]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 839.17 g/mol, XLogP of 9.64, 16 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-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130402952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).