[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H50FN5O10S — CID 68662564

About [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68662564) has the molecular formula C39H50FN5O10S and a molecular weight of 799.92 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 68662564
• Molecular Formula: C39H50FN5O10S
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.33
• IUPAC Name: [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C#CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H50FN5O10S/c1-8-24-19-39(24,34(49)43-56(52,53)27-13-14-27)42-32(47)31-18-26(54-36(51)44-20-23-10-9-11-29(40)28(23)22-44)21-45(31)33(48)30(41-35(50)55-38(5,6)7)15-12-25(46)16-17-37(2,3)4/h8-11,24,26-27,30-31H,1,12-15,18-22H2,2-7H3,(H,41,50)(H,42,47)(H,43,49)/t24?,26-,30+,31+,39?/m1/s1
• InChIKey: XPAIOTDDFDABCJ-UESBWDQOSA-N
• XLogP: 3.21
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	3.21
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 68662564) is [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)C#CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is XPAIOTDDFDABCJ-UESBWDQOSA-N. The full InChI is InChI=1S/C39H50FN5O10S/c1-8-24-19-39(24,34(49)43-56(52,53)27-13-14-27)42-32(47)31-18-26(54-36(51)44-20-23-10-9-11-29(40)28(23)22-44)21-45(31)33(48)30(41-35(50)55-38(5,6)7)15-12-25(46)16-17-37(2,3)4/h8-11,24,26-27,30-31H,1,12-15,18-22H2,2-7H3,(H,41,50)(H,42,47)(H,43,49)/t24?,26-,30+,31+,39?/m1/s1.

What are the key properties of [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 799.92 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68662564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).