[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

C27H32BF3N4O6 — CID 153277863

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (PubChem CID 153277863) has the molecular formula C27H32BF3N4O6 and a molecular weight of 576.38 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• PubChem CID: 153277863
• Molecular Formula: C27H32BF3N4O6
• Molecular Weight: 576.38 g/mol
• Exact Mass: 576.24
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1C[C@@H](F)C[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)N1CCC(F)(F)C1
• InChI: InChI=1S/C27H32BF3N4O6/c1-26(2,34-8-7-27(30,31)16-34)11-18(12-32)24(36)35-13-19(29)10-20(35)15-41-25(37)33-23(28(38)39)9-17-14-40-22-6-4-3-5-21(17)22/h3-6,11,14,19-20,23,38-39H,7-10,13,15-16H2,1-2H3,(H,33,37)/t19-,20+,23-/m0/s1
• InChIKey: XWULAOAXHUXKKJ-MZKRTTBSSA-N
• XLogP: 2.59
• TPSA: 139.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.38
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (CID 153277863) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1C[C@@H](F)C[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)N1CCC(F)(F)C1.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The InChIKey is XWULAOAXHUXKKJ-MZKRTTBSSA-N. The full InChI is InChI=1S/C27H32BF3N4O6/c1-26(2,34-8-7-27(30,31)16-34)11-18(12-32)24(36)35-13-19(29)10-20(35)15-41-25(37)33-23(28(38)39)9-17-14-40-22-6-4-3-5-21(17)22/h3-6,11,14,19-20,23,38-39H,7-10,13,15-16H2,1-2H3,(H,33,37)/t19-,20+,23-/m0/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid has a molecular weight of 576.38 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 153277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).