[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C101H129B3F6N12O19 — CID 159084913

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 159084913) has the molecular formula C101H129B3F6N12O19 and a molecular weight of 1961.63 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• PubChem CID: 159084913
• Molecular Formula: C101H129B3F6N12O19
• Molecular Weight: 1961.63 g/mol
• Exact Mass: 1960.97
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)C1)N1CCC(F)(F)C1.CC(C)(C=O)N1CCC(F)(F)C1.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)O[C@H]4CCCN(C(=O)C(C#N)=CC(C)(C)N5CCC(F)(F)C5)C4)O[C@@]3(C)[C@H]1C2.[C-]#[N+]CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1
• InChI: InChI=1S/C37H47BF2N4O6.C29H36BN3O6.C27H33BF2N4O6.C8H13F2NO/c1-34(2,44-14-12-37(39,40)22-44)18-24(19-41)32(45)43-13-8-9-26(20-43)48-33(46)42-31(15-23-21-47-28-11-7-6-10-27(23)28)38-49-30-17-25-16-29(35(25,3)4)36(30,5)50-38;1-28(2)19-13-23(28)29(3)24(14-19)38-30(39-29)25(12-18-17-36-22-10-6-5-9-21(18)22)32-27(35)37-20-8-7-11-33(16-20)26(34)15-31-4;1-26(2,34-11-9-27(29,30)17-34)13-19(14-31)24(35)33-10-5-6-20(15-33)40-25(36)32-23(28(37)38)12-18-16-39-22-8-4-3-7-21(18)22;1-7(2,6-12)11-4-3-8(9,10)5-11/h6-7,10-11,18,21,25-26,29-31H,8-9,12-17,20,22H2,1-5H3,(H,42,46);5-6,9-10,17,19-20,23-25H,7-8,11-16H2,1-3H3,(H,32,35);3-4,7-8,13,16,20,23,37-38H,5-6,9-12,15,17H2,1-2H3,(H,32,36);6H,3-5H2,1-2H3/t25-,26-,29-,30+,31-,36-;19-,20-,23-,24+,25-,29-;20-,23-;/m000./s1
• InChIKey: KBIFAODEKBQOPE-KOKXCLBBSA-N
• XLogP: 14.09
• TPSA: 371.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.63
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 159084913) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)C1)N1CCC(F)(F)C1.CC(C)(C=O)N1CCC(F)(F)C1.CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)O[C@H]4CCCN(C(=O)C(C#N)=CC(C)(C)N5CCC(F)(F)C5)C4)O[C@@]3(C)[C@H]1C2.[C-]#[N+]CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

The InChIKey is KBIFAODEKBQOPE-KOKXCLBBSA-N. The full InChI is InChI=1S/C37H47BF2N4O6.C29H36BN3O6.C27H33BF2N4O6.C8H13F2NO/c1-34(2,44-14-12-37(39,40)22-44)18-24(19-41)32(45)43-13-8-9-26(20-43)48-33(46)42-31(15-23-21-47-28-11-7-6-10-27(23)28)38-49-30-17-25-16-29(35(25,3)4)36(30,5)50-38;1-28(2)19-13-23(28)29(3)24(14-19)38-30(39-29)25(12-18-17-36-22-10-6-5-9-21(18)22)32-27(35)37-20-8-7-11-33(16-20)26(34)15-31-4;1-26(2,34-11-9-27(29,30)17-34)13-19(14-31)24(35)33-10-5-6-20(15-33)40-25(36)32-23(28(37)38)12-18-16-39-22-8-4-3-7-21(18)22;1-7(2,6-12)11-4-3-8(9,10)5-11/h6-7,10-11,18,21,25-26,29-31H,8-9,12-17,20,22H2,1-5H3,(H,42,46);5-6,9-10,17,19-20,23-25H,7-8,11-16H2,1-3H3,(H,32,35);3-4,7-8,13,16,20,23,37-38H,5-6,9-12,15,17H2,1-2H3,(H,32,36);6H,3-5H2,1-2H3/t25-,26-,29-,30+,31-,36-;19-,20-,23-,24+,25-,29-;20-,23-;/m000./s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?

[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 1961.63 g/mol, XLogP of 14.09, 24 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;2-(3,3-difluoropyrrolidin-1-yl)-2-methylpropanal;[(3S)-1-(2-isocyanoacetyl)piperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 159084913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).