[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H50FN7O8S — CID 59493775

About [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59493775) has the molecular formula C39H50FN7O8S and a molecular weight of 795.93 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59493775
• Molecular Formula: C39H50FN7O8S
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.34
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC)NC(=O)CC1CCN(C)CC1)C(=O)NS(=O)(=O)c1ccccc1NC
• InChI: InChI=1S/C39H50FN7O8S/c1-5-26-20-39(26,37(51)44-56(53,54)33-13-8-7-12-31(33)41-3)43-35(49)32-19-27(55-38(52)46-21-25-10-9-11-29(40)28(25)23-46)22-47(32)36(50)30(6-2)42-34(48)18-24-14-16-45(4)17-15-24/h5,7-13,24,26-27,30,32,41H,1,6,14-23H2,2-4H3,(H,42,48)(H,43,49)(H,44,51)/t26-,27-,30+,32+,39-/m1/s1
• InChIKey: GUCTZGSSEHUXLO-FOZMYPKGSA-N
• XLogP: 2.48
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 59493775) is [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CC)NC(=O)CC1CCN(C)CC1)C(=O)NS(=O)(=O)c1ccccc1NC.

What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is GUCTZGSSEHUXLO-FOZMYPKGSA-N. The full InChI is InChI=1S/C39H50FN7O8S/c1-5-26-20-39(26,37(51)44-56(53,54)33-13-8-7-12-31(33)41-3)43-35(49)32-19-27(55-38(52)46-21-25-10-9-11-29(40)28(25)23-46)22-47(32)36(50)30(6-2)42-34(48)18-24-14-16-45(4)17-15-24/h5,7-13,24,26-27,30,32,41H,1,6,14-23H2,2-4H3,(H,42,48)(H,43,49)(H,44,51)/t26-,27-,30+,32+,39-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 795.93 g/mol, XLogP of 2.48, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-1-[(2S)-2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59493775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).