[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C37H51FN4O8 — CID 59188021

About [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59188021) has the molecular formula C37H51FN4O8 and a molecular weight of 698.83 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59188021
• Molecular Formula: C37H51FN4O8
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.37
• IUPAC Name: [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C)[C@@]1(C(=O)OCC)C[C@H]1C=C
• InChI: InChI=1S/C37H51FN4O8/c1-8-11-12-13-14-18-29(39-34(46)50-36(4,5)6)31(43)42-22-26(49-35(47)41-21-24-16-15-17-28(38)27(24)23-41)19-30(42)32(44)40(7)37(20-25(37)9-2)33(45)48-10-3/h8-9,15-17,25-26,29-30H,1-2,10-14,18-23H2,3-7H3,(H,39,46)/t25-,26-,29+,30+,37+/m1/s1
• InChIKey: YIMFWGBBHNWWTE-MOJAJYKLSA-N
• XLogP: 5.24
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 59188021) is [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)N(C)[C@@]1(C(=O)OCC)C[C@H]1C=C.

What is the InChIKey of [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is YIMFWGBBHNWWTE-MOJAJYKLSA-N. The full InChI is InChI=1S/C37H51FN4O8/c1-8-11-12-13-14-18-29(39-34(46)50-36(4,5)6)31(43)42-22-26(49-35(47)41-21-24-16-15-17-28(38)27(24)23-41)19-30(42)32(44)40(7)37(20-25(37)9-2)33(45)48-10-3/h8-9,15-17,25-26,29-30H,1-2,10-14,18-23H2,3-7H3,(H,39,46)/t25-,26-,29+,30+,37+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 698.83 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59188021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).