[(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H52FN5O10S — CID 89097426

About [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89097426) has the molecular formula C39H52FN5O10S and a molecular weight of 801.93 g/mol. Its IUPAC name is [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89097426
• Molecular Formula: C39H52FN5O10S
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.34
• IUPAC Name: [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(C)(C)C(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H52FN5O10S/c1-9-24-17-39(24,34(49)43-56(52,53)26-13-14-26)42-32(47)30-16-25(54-36(51)44-19-23-11-10-12-28(40)27(23)21-44)20-45(30)33(48)29(41-35(50)55-37(4,5)6)18-38(7,8)31(46)15-22(2)3/h9-12,15,24-26,29-30H,1,13-14,16-21H2,2-8H3,(H,41,50)(H,42,47)(H,43,49)/t24-,25-,29+,30?,39-/m1/s1
• InChIKey: NDERQFNYTRDKMT-FYAHFYNDSA-N
• XLogP: 3.76
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89097426) is [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC(C)(C)C(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NDERQFNYTRDKMT-FYAHFYNDSA-N. The full InChI is InChI=1S/C39H52FN5O10S/c1-9-24-17-39(24,34(49)43-56(52,53)26-13-14-26)42-32(47)30-16-25(54-36(51)44-19-23-11-10-12-28(40)27(23)21-44)20-45(30)33(48)29(41-35(50)55-37(4,5)6)18-38(7,8)31(46)15-22(2)3/h9-12,15,24-26,29-30H,1,13-14,16-21H2,2-8H3,(H,41,50)(H,42,47)(H,43,49)/t24-,25-,29+,30?,39-/m1/s1.

What are the key properties of [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 801.93 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89097426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).