2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C52H65N3O11S2 — CID 158511913

About 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 158511913) has the molecular formula C52H65N3O11S2 and a molecular weight of 972.24 g/mol. Its IUPAC name is 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 158511913
• Molecular Formula: C52H65N3O11S2
• Molecular Weight: 972.24 g/mol
• Exact Mass: 971.41
• IUPAC Name: 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)Cc2ccc(NCc3cc(N4CCCC4=O)ccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C52H65N3O11S2/c1-32(2)29-54(68(61,62)39-16-14-38(63-6)15-17-39)30-43(56)34(26-47(58)66-44-31-65-52(5)42(44)20-23-64-52)24-33-9-11-36(12-10-33)53-28-35-25-37(55-22-7-8-46(55)57)13-18-40(35)49-48(50(59)60)41-27-51(3,4)21-19-45(41)67-49/h9-18,25,32,34,42-44,53,56H,7-8,19-24,26-31H2,1-6H3,(H,59,60)/t34-,42+,43-,44+,52-/m1/s1
• InChIKey: QKRUHOYYVOQVFD-DWBYFSLQSA-N
• XLogP: 8.33
• TPSA: 181.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.24
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 158511913) is 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)Cc2ccc(NCc3cc(N4CCCC4=O)ccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1.

What is the InChIKey of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is QKRUHOYYVOQVFD-DWBYFSLQSA-N. The full InChI is InChI=1S/C52H65N3O11S2/c1-32(2)29-54(68(61,62)39-16-14-38(63-6)15-17-39)30-43(56)34(26-47(58)66-44-31-65-52(5)42(44)20-23-64-52)24-33-9-11-36(12-10-33)53-28-35-25-37(55-22-7-8-46(55)57)13-18-40(35)49-48(50(59)60)41-27-51(3,4)21-19-45(41)67-49/h9-18,25,32,34,42-44,53,56H,7-8,19-24,26-31H2,1-6H3,(H,59,60)/t34-,42+,43-,44+,52-/m1/s1.

What are the key properties of 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 972.24 g/mol, XLogP of 8.33, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2R,3S)-2-[2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxy]-2-oxoethyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]anilino]methyl]-4-(2-oxopyrrolidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 158511913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).