2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C50H62N2O11S2 — CID 130403742

About 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403742) has the molecular formula C50H62N2O11S2 and a molecular weight of 931.18 g/mol. Its IUPAC name is 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130403742
• Molecular Formula: C50H62N2O11S2
• Molecular Weight: 931.18 g/mol
• Exact Mass: 930.38
• IUPAC Name: 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]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](Cc2ccc(OCc3ccccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
• InChI: InChI=1S/C50H62N2O11S2/c1-30(2)27-52(65(57,58)35-19-17-33(59-5)18-20-35)28-40(53)39(51-49(56)63-42-12-8-11-41-44(42)37-22-24-60-48(37)62-41)25-31-13-15-34(16-14-31)61-29-32-9-6-7-10-36(32)46-45(47(54)55)38-26-50(3,4)23-21-43(38)64-46/h6-7,9-10,13-20,30,37,39-42,44,48,53H,8,11-12,21-29H2,1-5H3,(H,51,56)(H,54,55)/t37-,39+,40-,41-,42+,44-,48+/m1/s1
• InChIKey: BDQKUFZBTGNRPR-HSVKEAANSA-N
• XLogP: 8.49
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.18
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403742) is 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-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,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]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](Cc2ccc(OCc3ccccc3-c3sc4c(c3C(=O)O)CC(C)(C)CC4)cc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1.

What is the InChIKey of 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is BDQKUFZBTGNRPR-HSVKEAANSA-N. The full InChI is InChI=1S/C50H62N2O11S2/c1-30(2)27-52(65(57,58)35-19-17-33(59-5)18-20-35)28-40(53)39(51-49(56)63-42-12-8-11-41-44(42)37-22-24-60-48(37)62-41)25-31-13-15-34(16-14-31)61-29-32-9-6-7-10-36(32)46-45(47(54)55)38-26-50(3,4)23-21-43(38)64-46/h6-7,9-10,13-20,30,37,39-42,44,48,53H,8,11-12,21-29H2,1-5H3,(H,51,56)(H,54,55)/t37-,39+,40-,41-,42+,44-,48+/m1/s1.

What are the key properties of 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 931.18 g/mol, XLogP of 8.49, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).