4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide

C48H50F3N5O8S — CID 58359891

About 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide

4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide (PubChem CID 58359891) has the molecular formula C48H50F3N5O8S and a molecular weight of 914.02 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide
• PubChem CID: 58359891
• Molecular Formula: C48H50F3N5O8S
• Molecular Weight: 914.02 g/mol
• Exact Mass: 913.33
• IUPAC Name: 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)C(Cc1ccc(C(=O)N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C48H50F3N5O8S/c1-7-30-24-47(30,45(60)54-65(61,62)33-20-21-33)25-37(57)36-23-32(26-56(36)44(59)35(46(2,3)4)22-27-12-14-29(15-13-27)43(58)55(5)6)63-42-40-39(34-10-8-9-11-38(34)64-40)52-41(53-42)28-16-18-31(19-17-28)48(49,50)51/h7-19,30,32-33,35-36H,1,20-26H2,2-6H3,(H,54,60)/t30-,32-,35?,36+,47-/m1/s1
• InChIKey: ABGCYQWFODKOMH-FDJPHFCPSA-N
• XLogP: 7.78
• TPSA: 169.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.02
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide (CID 58359891) is 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)C(Cc1ccc(C(=O)N(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide?

The InChIKey is ABGCYQWFODKOMH-FDJPHFCPSA-N. The full InChI is InChI=1S/C48H50F3N5O8S/c1-7-30-24-47(30,45(60)54-65(61,62)33-20-21-33)25-37(57)36-23-32(26-56(36)44(59)35(46(2,3)4)22-27-12-14-29(15-13-27)43(58)55(5)6)63-42-40-39(34-10-8-9-11-38(34)64-40)52-41(53-42)28-16-18-31(19-17-28)48(49,50)51/h7-19,30,32-33,35-36H,1,20-26H2,2-6H3,(H,54,60)/t30-,32-,35?,36+,47-/m1/s1.

What are the key properties of 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide?

4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide has a molecular weight of 914.02 g/mol, XLogP of 7.78, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58359891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).