[(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C37H45FN6O12S — CID 130275752

About [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130275752) has the molecular formula C37H45FN6O12S and a molecular weight of 816.86 g/mol. Its IUPAC name is [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 130275752
• Molecular Formula: C37H45FN6O12S
• Molecular Weight: 816.86 g/mol
• Exact Mass: 816.28
• IUPAC Name: [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)N1C[C@H]2C[C@@H]1C(=O)O2)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H45FN6O12S/c1-5-20-14-37(20,33(49)41-57(52,53)23-9-10-23)40-30(46)27-11-22(55-35(51)42-15-19-7-6-8-25(38)24(19)18-42)17-44(27)31(47)26(39-34(50)56-36(2,3)4)13-29(45)43-16-21-12-28(43)32(48)54-21/h5-8,20-23,26-28H,1,9-18H2,2-4H3,(H,39,50)(H,40,46)(H,41,49)/t20?,21-,22?,26+,27+,28-,37?/m1/s1
• InChIKey: ABSVDRYFRZVUJR-BWSQJIFSSA-N
• XLogP: 0.73
• TPSA: 227.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.86
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 130275752) is [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC1CC1(NC(=O)[C@@H]1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(=O)N1C[C@H]2C[C@@H]1C(=O)O2)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ABSVDRYFRZVUJR-BWSQJIFSSA-N. The full InChI is InChI=1S/C37H45FN6O12S/c1-5-20-14-37(20,33(49)41-57(52,53)23-9-10-23)40-30(46)27-11-22(55-35(51)42-15-19-7-6-8-25(38)24(19)18-42)17-44(27)31(47)26(39-34(50)56-36(2,3)4)13-29(45)43-16-21-12-28(43)32(48)54-21/h5-8,20-23,26-28H,1,9-18H2,2-4H3,(H,39,50)(H,40,46)(H,41,49)/t20?,21-,22?,26+,27+,28-,37?/m1/s1.

What are the key properties of [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 816.86 g/mol, XLogP of 0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130275752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).