(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

C43H48FN7O8S2 — CID 88928678

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 88928678) has the molecular formula C43H48FN7O8S2 and a molecular weight of 874.03 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
• PubChem CID: 88928678
• Molecular Formula: C43H48FN7O8S2
• Molecular Weight: 874.03 g/mol
• Exact Mass: 873.30
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-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(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccc(F)cc23)CN1C(=O)[C@@H](Nc1nc(C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H48FN7O8S2/c1-8-25-19-43(25,40(54)50-61(55,56)29-14-15-29)49-37(52)31-18-28(20-51(31)39(53)35(42(5,6)7)47-41-45-23(4)21-60-41)58-38-34-33(30-17-26(44)11-16-32(30)59-34)46-36(48-38)24-9-12-27(13-10-24)57-22(2)3/h8-13,16-17,21-22,25,28-29,31,35H,1,14-15,18-20H2,2-7H3,(H,45,47)(H,49,52)(H,50,54)/t25-,28-,31+,35-,43-/m1/s1
• InChIKey: RWGPLWUXWUIJIC-PIZWAURLSA-N
• XLogP: 6.28
• TPSA: 194.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.03
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
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 (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (CID 88928678) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-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(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccc(F)cc23)CN1C(=O)[C@@H](Nc1nc(C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The InChIKey is RWGPLWUXWUIJIC-PIZWAURLSA-N. The full InChI is InChI=1S/C43H48FN7O8S2/c1-8-25-19-43(25,40(54)50-61(55,56)29-14-15-29)49-37(52)31-18-28(20-51(31)39(53)35(42(5,6)7)47-41-45-23(4)21-60-41)58-38-34-33(30-17-26(44)11-16-32(30)59-34)46-36(48-38)24-9-12-27(13-10-24)57-22(2)3/h8-13,16-17,21-22,25,28-29,31,35H,1,14-15,18-20H2,2-7H3,(H,45,47)(H,49,52)(H,50,54)/t25-,28-,31+,35-,43-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 874.03 g/mol, XLogP of 6.28, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)amino]butanoyl]-4-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88928678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).