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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C51H61N3O10S2 — CID 130240342

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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240342) has the molecular formula C51H61N3O10S2 and a molecular weight of 940.19 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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
• PubChem CID: 130240342
• Molecular Formula: C51H61N3O10S2
• Molecular Weight: 940.19 g/mol
• Exact Mass: 939.38
• 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]anilino]methyl]naphthalen-1-yl]-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(NCc3ccc4ccccc4c3-c3sc4c(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/C51H61N3O10S2/c1-31(2)28-54(66(59,60)37-19-17-36(61-6)18-20-37)29-42(55)41(53-49(58)64-43-30-63-51(5)40(43)22-24-62-51)25-32-11-15-35(16-12-32)52-27-34-14-13-33-9-7-8-10-38(33)45(34)47-46(48(56)57)39-26-50(3,4)23-21-44(39)65-47/h7-20,31,40-43,52,55H,21-30H2,1-6H3,(H,53,58)(H,56,57)/t40-,41-,42+,43-,51+/m0/s1
• InChIKey: NLXBISXHVNYRJO-YCDMMSMXSA-N
• XLogP: 8.90
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.19
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240342) 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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-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(NCc3ccc4ccccc4c3-c3sc4c(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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?

The InChIKey is NLXBISXHVNYRJO-YCDMMSMXSA-N. The full InChI is InChI=1S/C51H61N3O10S2/c1-31(2)28-54(66(59,60)37-19-17-36(61-6)18-20-37)29-42(55)41(53-49(58)64-43-30-63-51(5)40(43)22-24-62-51)25-32-11-15-35(16-12-32)52-27-34-14-13-33-9-7-8-10-38(33)45(34)47-46(48(56)57)39-26-50(3,4)23-21-44(39)65-47/h7-20,31,40-43,52,55H,21-30H2,1-6H3,(H,53,58)(H,56,57)/t40-,41-,42+,43-,51+/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]anilino]methyl]naphthalen-1-yl]-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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 940.19 g/mol, XLogP of 8.90, 17 rotatable bonds, 4 hydrogen bond donors, and 11 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]anilino]methyl]naphthalen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).