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

C45H65N3O8S2 — CID 130403549

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

tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 130403549) has the molecular formula C45H65N3O8S2 and a molecular weight of 840.16 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 130403549
• Molecular Formula: C45H65N3O8S2
• Molecular Weight: 840.16 g/mol
• Exact Mass: 839.42
• IUPAC Name: tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccc(NCc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C45H65N3O8S2/c1-29(2)27-47(58(51,52)33-20-18-32(53-13)19-21-33)28-36-35(48(45(11,12)54-36)41(50)56-43(6,7)8)24-30-14-16-31(17-15-30)46-26-38-39(40(49)55-42(3,4)5)34-25-44(9,10)23-22-37(34)57-38/h14-21,29,35-36,46H,22-28H2,1-13H3/t35-,36+/m0/s1
• InChIKey: DCVWPWXUGHHFHB-MPQUPPDSSA-N
• XLogP: 9.47
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.16
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]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-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 130403549) is tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]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-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]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-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccc(NCc3sc4c(c3C(=O)OC(C)(C)C)CC(C)(C)CC4)cc2)cc1.

What is the InChIKey of tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is DCVWPWXUGHHFHB-MPQUPPDSSA-N. The full InChI is InChI=1S/C45H65N3O8S2/c1-29(2)27-47(58(51,52)33-20-18-32(53-13)19-21-33)28-36-35(48(45(11,12)54-36)41(50)56-43(6,7)8)24-30-14-16-31(17-15-30)46-26-38-39(40(49)55-42(3,4)5)34-25-44(9,10)23-22-37(34)57-38/h14-21,29,35-36,46H,22-28H2,1-13H3/t35-,36+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 840.16 g/mol, XLogP of 9.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130403549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).