[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H48FIN6O10S — CID 89391632

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

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89391632) has the molecular formula C40H48FIN6O10S and a molecular weight of 950.82 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89391632
• Molecular Formula: C40H48FIN6O10S
• Molecular Weight: 950.82 g/mol
• Exact Mass: 950.22
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](CNC(=O)C(CI)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H48FIN6O10S/c1-5-25-17-40(25,36(52)46-59(55,56)27-14-15-27)45-34(50)32-16-26(57-38(54)47-20-24-12-9-13-30(41)29(24)22-47)21-48(32)35(51)31(44-37(53)58-39(2,3)4)19-43-33(49)28(18-42)23-10-7-6-8-11-23/h5-13,25-28,31-32H,1,14-22H2,2-4H3,(H,43,49)(H,44,53)(H,45,50)(H,46,52)/t25-,26-,28?,31+,32+,40-/m1/s1
• InChIKey: WFGTZXNPCYHTMW-FESDIGPHSA-N
• XLogP: 3.14
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	950.82
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89391632) is [(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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](CNC(=O)C(CI)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is WFGTZXNPCYHTMW-FESDIGPHSA-N. The full InChI is InChI=1S/C40H48FIN6O10S/c1-5-25-17-40(25,36(52)46-59(55,56)27-14-15-27)45-34(50)32-16-26(57-38(54)47-20-24-12-9-13-30(41)29(24)22-47)21-48(32)35(51)31(44-37(53)58-39(2,3)4)19-43-33(49)28(18-42)23-10-7-6-8-11-23/h5-13,25-28,31-32H,1,14-22H2,2-4H3,(H,43,49)(H,44,53)(H,45,50)(H,46,52)/t25-,26-,28?,31+,32+,40-/m1/s1.

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

[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 950.82 g/mol, XLogP of 3.14, 14 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)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[(3-iodo-2-phenylpropanoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89391632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).