[1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H46ClFN6O10S — CID 74945483

About [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 74945483) has the molecular formula C39H46ClFN6O10S and a molecular weight of 845.35 g/mol. Its IUPAC name is [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 74945483
• Molecular Formula: C39H46ClFN6O10S
• Molecular Weight: 845.35 g/mol
• Exact Mass: 844.27
• IUPAC Name: [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CNC(=O)C(Cl)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H46ClFN6O10S/c1-5-24-17-39(24,35(51)45-58(54,55)26-14-15-26)44-32(48)30-16-25(56-37(53)46-19-23-12-9-13-28(41)27(23)21-46)20-47(30)34(50)29(43-36(52)57-38(2,3)4)18-42-33(49)31(40)22-10-7-6-8-11-22/h5-13,24-26,29-31H,1,14-21H2,2-4H3,(H,42,49)(H,43,52)(H,44,48)(H,45,51)
• InChIKey: WWVQKOYVQPFTHG-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.35
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 74945483) is [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC1CC1(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CNC(=O)C(Cl)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WWVQKOYVQPFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46ClFN6O10S/c1-5-24-17-39(24,35(51)45-58(54,55)26-14-15-26)44-32(48)30-16-25(56-37(53)46-19-23-12-9-13-28(41)27(23)21-46)20-47(30)34(50)29(43-36(52)57-38(2,3)4)18-42-33(49)31(40)22-10-7-6-8-11-22/h5-13,24-26,29-31H,1,14-21H2,2-4H3,(H,42,49)(H,43,52)(H,44,48)(H,45,51).

What are the key properties of [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 845.35 g/mol, XLogP of 2.91, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(2-chloro-2-phenylacetyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 74945483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).