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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate

C47H65N3O7S4 — CID 130239568

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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 130239568) has the molecular formula C47H65N3O7S4 and a molecular weight of 912.32 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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: 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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130239568
• Molecular Formula: C47H65N3O7S4
• Molecular Weight: 912.32 g/mol
• Exact Mass: 911.37
• IUPAC Name: 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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc5nc(SC)sc5c4)OC(C)(C)N3C(=O)OC(C)(C)C)cc2)sc2c1CC(C)(C)CC2
• InChI: InChI=1S/C47H65N3O7S4/c1-12-13-24-55-42(51)41-34-27-46(7,8)23-22-38(34)59-39(41)21-18-31-14-16-32(17-15-31)25-36-37(56-47(9,10)50(36)44(52)57-45(4,5)6)29-49(28-30(2)3)61(53,54)33-19-20-35-40(26-33)60-43(48-35)58-11/h14-17,19-20,26,30,36-37H,12-13,18,21-25,27-29H2,1-11H3/t36-,37+/m0/s1
• InChIKey: HZZMASFASNNSGV-PQQNNWGCSA-N
• XLogP: 10.97
• TPSA: 115.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.32
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate (CID 130239568) 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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate is CCCCOC(=O)c1c(CCc2ccc(C[C@H]3[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc5nc(SC)sc5c4)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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is HZZMASFASNNSGV-PQQNNWGCSA-N. The full InChI is InChI=1S/C47H65N3O7S4/c1-12-13-24-55-42(51)41-34-27-46(7,8)23-22-38(34)59-39(41)21-18-31-14-16-32(17-15-31)25-36-37(56-47(9,10)50(36)44(52)57-45(4,5)6)29-49(28-30(2)3)61(53,54)33-19-20-35-40(26-33)60-43(48-35)58-11/h14-17,19-20,26,30,36-37H,12-13,18,21-25,27-29H2,1-11H3/t36-,37+/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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 912.32 g/mol, XLogP of 10.97, 16 rotatable bonds, 0 hydrogen bond donors, and 11 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-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130239568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).