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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C94H126N2O22S4 — CID 161444312

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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 161444312) has the molecular formula C94H126N2O22S4 and a molecular weight of 1764.30 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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 161444312
• Molecular Formula: C94H126N2O22S4
• Molecular Weight: 1764.30 g/mol
• Exact Mass: 1762.77
• 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]phenoxy]methyl]cyclopentyl]-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(OCC3CCCC3c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1.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(OCC3CCCC3c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/2C47H63NO11S2/c2*1-29(2)25-48(61(53,54)35-16-14-33(55-6)15-17-35)26-39(49)32(23-42(50)59-40-28-58-47(5)38(40)19-21-57-47)22-30-10-12-34(13-11-30)56-27-31-8-7-9-36(31)44-43(45(51)52)37-24-46(3,4)20-18-41(37)60-44/h2*10-17,29,31-32,36,38-40,49H,7-9,18-28H2,1-6H3,(H,51,52)/t2*31?,32-,36?,38+,39-,40+,47-/m11/s1
• InChIKey: VZRPJIOAHZEQQS-FJYABCBNSA-N
• XLogP: 15.77
• TPSA: 316.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.30
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 161444312) 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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-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(OCC3CCCC3c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1.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(OCC3CCCC3c3sc4c(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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is VZRPJIOAHZEQQS-FJYABCBNSA-N. The full InChI is InChI=1S/2C47H63NO11S2/c2*1-29(2)25-48(61(53,54)35-16-14-33(55-6)15-17-35)26-39(49)32(23-42(50)59-40-28-58-47(5)38(40)19-21-57-47)22-30-10-12-34(13-11-30)56-27-31-8-7-9-36(31)44-43(45(51)52)37-24-46(3,4)20-18-41(37)60-44/h2*10-17,29,31-32,36,38-40,49H,7-9,18-28H2,1-6H3,(H,51,52)/t2*31?,32-,36?,38+,39-,40+,47-/m11/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]phenoxy]methyl]cyclopentyl]-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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 1764.30 g/mol, XLogP of 15.77, 36 rotatable bonds, 4 hydrogen bond donors, and 22 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]phenoxy]methyl]cyclopentyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 161444312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).