2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid

C50H64N4O11S — CID 158931384

About 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid

2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid (PubChem CID 158931384) has the molecular formula C50H64N4O11S and a molecular weight of 929.15 g/mol. Its IUPAC name is 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid
• PubChem CID: 158931384
• Molecular Formula: C50H64N4O11S
• Molecular Weight: 929.15 g/mol
• Exact Mass: 928.43
• IUPAC Name: 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-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(N3CC[C@H](Oc4ccccc4-n4nc5c(c4C(=O)O)CC(C)(C)CC5)C3)cc2)cc1
• InChI: InChI=1S/C50H64N4O11S/c1-32(2)28-53(66(59,60)38-17-15-36(61-6)16-18-38)30-43(55)34(26-46(56)65-45-31-63-50(5)40(45)21-24-62-50)25-33-11-13-35(14-12-33)52-23-20-37(29-52)64-44-10-8-7-9-42(44)54-47(48(57)58)39-27-49(3,4)22-19-41(39)51-54/h7-18,32,34,37,40,43,45,55H,19-31H2,1-6H3,(H,57,58)/t34-,37+,40+,43-,45+,50-/m1/s1
• InChIKey: NXJJYNUAOMHSAI-XCPKONDCSA-N
• XLogP: 6.70
• TPSA: 179.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.15
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid?

The IUPAC name of 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid (CID 158931384) is 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid.

What is the SMILES notation for 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid?

The canonical SMILES for 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-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(N3CC[C@H](Oc4ccccc4-n4nc5c(c4C(=O)O)CC(C)(C)CC5)C3)cc2)cc1.

What is the InChIKey of 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid?

The InChIKey is NXJJYNUAOMHSAI-XCPKONDCSA-N. The full InChI is InChI=1S/C50H64N4O11S/c1-32(2)28-53(66(59,60)38-17-15-36(61-6)16-18-38)30-43(55)34(26-46(56)65-45-31-63-50(5)40(45)21-24-62-50)25-33-11-13-35(14-12-33)52-23-20-37(29-52)64-44-10-8-7-9-42(44)54-47(48(57)58)39-27-49(3,4)22-19-41(39)51-54/h7-18,32,34,37,40,43,45,55H,19-31H2,1-6H3,(H,57,58)/t34-,37+,40+,43-,45+,50-/m1/s1.

What are the key properties of 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid?

2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid has a molecular weight of 929.15 g/mol, XLogP of 6.70, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-1-[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]phenyl]pyrrolidin-3-yl]oxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxylic acid is sourced from PubChem (CID 158931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).