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

C48H59N3O12S2 — CID 130239363

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

2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239363) has the molecular formula C48H59N3O12S2 and a molecular weight of 934.14 g/mol. Its IUPAC name is 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130239363
• Molecular Formula: C48H59N3O12S2
• Molecular Weight: 934.14 g/mol
• Exact Mass: 933.35
• IUPAC Name: 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-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](Cc2ccc(OCc3ccccc3C(=O)Nc3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)cc1
• InChI: InChI=1S/C48H59N3O12S2/c1-29(2)25-51(65(57,58)34-17-15-32(59-6)16-18-34)26-39(52)38(49-46(56)63-40-28-62-48(5)37(40)20-22-61-48)23-30-11-13-33(14-12-30)60-27-31-9-7-8-10-35(31)43(53)50-44-42(45(54)55)36-24-47(3,4)21-19-41(36)64-44/h7-18,29,37-40,52H,19-28H2,1-6H3,(H,49,56)(H,50,53)(H,54,55)/t37-,38-,39+,40-,48+/m0/s1
• InChIKey: QMFWLFSJKLQMOE-HYNDUPLNSA-N
• XLogP: 7.30
• TPSA: 199.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.14
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239363) is 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

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

The canonical SMILES for 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-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](Cc2ccc(OCc3ccccc3C(=O)Nc3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)cc1.

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

The InChIKey is QMFWLFSJKLQMOE-HYNDUPLNSA-N. The full InChI is InChI=1S/C48H59N3O12S2/c1-29(2)25-51(65(57,58)34-17-15-32(59-6)16-18-34)26-39(52)38(49-46(56)63-40-28-62-48(5)37(40)20-22-61-48)23-30-11-13-33(14-12-30)60-27-31-9-7-8-10-35(31)43(53)50-44-42(45(54)55)36-24-47(3,4)21-19-41(36)64-44/h7-18,29,37-40,52H,19-28H2,1-6H3,(H,49,56)(H,50,53)(H,54,55)/t37-,38-,39+,40-,48+/m0/s1.

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

2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 934.14 g/mol, XLogP of 7.30, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).