[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C34H45FN6O10S — CID 163990544

About [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 163990544) has the molecular formula C34H45FN6O10S and a molecular weight of 748.83 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 163990544
• Molecular Formula: C34H45FN6O10S
• Molecular Weight: 748.83 g/mol
• Exact Mass: 748.29
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(=O)NC[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@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
• InChI: InChI=1S/C34H45FN6O10S/c1-6-20-14-34(20,30(45)39-52(48,49)22-11-12-22)38-28(43)26-13-21(50-32(47)40-16-19-9-8-10-24(35)23(19)18-40)17-41(26)29(44)25(15-36-27(42)7-2)37-31(46)51-33(3,4)5/h6-10,20-22,25-26,29,44H,1-2,11-18H2,3-5H3,(H,36,42)(H,37,46)(H,38,43)(H,39,45)/t20-,21-,25+,26+,29?,34-/m1/s1
• InChIKey: UAGGUIHUOURATC-DAJOUWLKSA-N
• XLogP: 0.90
• TPSA: 212.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.83
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 163990544) is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)NC[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@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is UAGGUIHUOURATC-DAJOUWLKSA-N. The full InChI is InChI=1S/C34H45FN6O10S/c1-6-20-14-34(20,30(45)39-52(48,49)22-11-12-22)38-28(43)26-13-21(50-32(47)40-16-19-9-8-10-24(35)23(19)18-40)17-41(26)29(44)25(15-36-27(42)7-2)37-31(46)51-33(3,4)5/h6-10,20-22,25-26,29,44H,1-2,11-18H2,3-5H3,(H,36,42)(H,37,46)(H,38,43)(H,39,45)/t20-,21-,25+,26+,29?,34-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 748.83 g/mol, XLogP of 0.90, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 163990544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).