1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

C43H49N7O8S2 — CID 140565381

About 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 140565381) has the molecular formula C43H49N7O8S2 and a molecular weight of 856.04 g/mol. Its IUPAC name is 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
• PubChem CID: 140565381
• Molecular Formula: C43H49N7O8S2
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.31
• IUPAC Name: 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(c1nc(C)cs1)[C@H](C(=O)N1CC(Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CC1C(N)=O)C(C)(C)C
• InChI: InChI=1S/C43H49N7O8S2/c1-8-26-20-43(26,40(53)48-60(54,55)29-17-18-29)50(41-45-24(4)22-59-41)35(42(5,6)7)39(52)49-21-28(19-31(49)36(44)51)57-38-34-33(30-11-9-10-12-32(30)58-34)46-37(47-38)25-13-15-27(16-14-25)56-23(2)3/h8-16,22-23,26,28-29,31,35H,1,17-21H2,2-7H3,(H2,44,51)(H,48,53)/t26-,28?,31?,35-,43-/m1/s1
• InChIKey: ZVULGOOFUMXLGJ-ZFTAUNJCSA-N
• XLogP: 5.90
• TPSA: 200.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	5.90
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 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (CID 140565381) is 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(c1nc(C)cs1)[C@H](C(=O)N1CC(Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CC1C(N)=O)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The InChIKey is ZVULGOOFUMXLGJ-ZFTAUNJCSA-N. The full InChI is InChI=1S/C43H49N7O8S2/c1-8-26-20-43(26,40(53)48-60(54,55)29-17-18-29)50(41-45-24(4)22-59-41)35(42(5,6)7)39(52)49-21-28(19-31(49)36(44)51)57-38-34-33(30-11-9-10-12-32(30)58-34)46-37(47-38)25-13-15-27(16-14-25)56-23(2)3/h8-16,22-23,26,28-29,31,35H,1,17-21H2,2-7H3,(H2,44,51)(H,48,53)/t26-,28?,31?,35-,43-/m1/s1.

What are the key properties of 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 856.04 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-(4-methyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140565381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).