[(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C37H49FN6O10S — CID 89097431

About [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89097431) has the molecular formula C37H49FN6O10S and a molecular weight of 788.90 g/mol. Its IUPAC name is [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89097431
• Molecular Formula: C37H49FN6O10S
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.32
• IUPAC Name: [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC)C(=O)C=C
• InChI: InChI=1S/C37H49FN6O10S/c1-7-15-42(30(45)9-3)21-28(39-34(49)54-36(4,5)6)32(47)44-19-24(53-35(50)43-18-22-11-10-12-27(38)26(22)20-43)16-29(44)31(46)40-37(17-23(37)8-2)33(48)41-55(51,52)25-13-14-25/h7,9-12,23-25,28-29H,1,3,8,13-21H2,2,4-6H3,(H,39,49)(H,40,46)(H,41,48)/t23-,24-,28+,29?,37-/m1/s1
• InChIKey: JIKZMTQBLJNNDQ-HCPYGZBASA-N
• XLogP: 2.23
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	2.23
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,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89097431) is [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC)C(=O)C=C.

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

The InChIKey is JIKZMTQBLJNNDQ-HCPYGZBASA-N. The full InChI is InChI=1S/C37H49FN6O10S/c1-7-15-42(30(45)9-3)21-28(39-34(49)54-36(4,5)6)32(47)44-19-24(53-35(50)43-18-22-11-10-12-27(38)26(22)20-43)16-29(44)31(46)40-37(17-23(37)8-2)33(48)41-55(51,52)25-13-14-25/h7,9-12,23-25,28-29H,1,3,8,13-21H2,2,4-6H3,(H,39,49)(H,40,46)(H,41,48)/t23-,24-,28+,29?,37-/m1/s1.

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

[(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 788.90 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[prop-2-enoyl(prop-2-enyl)amino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89097431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).