2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide

C46H52N6O9S2 — CID 58359845

About 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide

2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 58359845) has the molecular formula C46H52N6O9S2 and a molecular weight of 897.09 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 58359845
• Molecular Formula: C46H52N6O9S2
• Molecular Weight: 897.09 g/mol
• Exact Mass: 896.32
• IUPAC Name: 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)NC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C46H52N6O9S2/c1-8-27-21-46(27,44(56)51-63(57,58)30-17-18-30)22-35(53)34-19-29(23-52(34)43(55)32(45(4,5)6)20-37-48-33(24-62-37)41(54)47-7)60-42-39-38(31-11-9-10-12-36(31)61-39)49-40(50-42)26-13-15-28(16-14-26)59-25(2)3/h8-16,24-25,27,29-30,32,34H,1,17-23H2,2-7H3,(H,47,54)(H,51,56)/t27-,29-,32-,34+,46-/m1/s1
• InChIKey: BEIGHELNGMUKLZ-CLMVGUOYSA-N
• XLogP: 6.66
• TPSA: 199.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.09
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 58359845) is 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(=O)NC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is BEIGHELNGMUKLZ-CLMVGUOYSA-N. The full InChI is InChI=1S/C46H52N6O9S2/c1-8-27-21-46(27,44(56)51-63(57,58)30-17-18-30)22-35(53)34-19-29(23-52(34)43(55)32(45(4,5)6)20-37-48-33(24-62-37)41(54)47-7)60-42-39-38(31-11-9-10-12-36(31)61-39)49-40(50-42)26-13-15-28(16-14-26)59-25(2)3/h8-16,24-25,27,29-30,32,34H,1,17-23H2,2-7H3,(H,47,54)(H,51,56)/t27-,29-,32-,34+,46-/m1/s1.

What are the key properties of 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide?

2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 897.09 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58359845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).