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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid

C47H60N4O10S — CID 160589811

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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid (PubChem CID 160589811) has the molecular formula C47H60N4O10S and a molecular weight of 873.08 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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid
• PubChem CID: 160589811
• Molecular Formula: C47H60N4O10S
• Molecular Weight: 873.08 g/mol
• Exact Mass: 872.40
• 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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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(NCc3ccccc3-n3nc4c(c3C(=O)O)CC(C)(C)CC4)cc2)cc1
• InChI: InChI=1S/C47H60N4O10S/c1-30(2)27-50(62(56,57)36-17-15-35(58-6)16-18-36)28-41(52)33(24-43(53)61-42-29-60-47(5)38(42)20-22-59-47)23-31-11-13-34(14-12-31)48-26-32-9-7-8-10-40(32)51-44(45(54)55)37-25-46(3,4)21-19-39(37)49-51/h7-18,30,33,38,41-42,48,52H,19-29H2,1-6H3,(H,54,55)/t33-,38+,41-,42+,47-/m1/s1
• InChIKey: OJPHIFPUBIBVMN-GJDIVIQJSA-N
• XLogP: 6.66
• TPSA: 178.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.08
LogP ≤ 5	6.66
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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid (CID 160589811) 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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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(NCc3ccccc3-n3nc4c(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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid?

The InChIKey is OJPHIFPUBIBVMN-GJDIVIQJSA-N. The full InChI is InChI=1S/C47H60N4O10S/c1-30(2)27-50(62(56,57)36-17-15-35(58-6)16-18-36)28-41(52)33(24-43(53)61-42-29-60-47(5)38(42)20-22-59-47)23-31-11-13-34(14-12-31)48-26-32-9-7-8-10-40(32)51-44(45(54)55)37-25-46(3,4)21-19-39(37)49-51/h7-18,30,33,38,41-42,48,52H,19-29H2,1-6H3,(H,54,55)/t33-,38+,41-,42+,47-/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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid has a molecular weight of 873.08 g/mol, XLogP of 6.66, 18 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]phenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid is sourced from PubChem (CID 160589811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).