[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

C31H46BN5O7 — CID 163461184

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (PubChem CID 163461184) has the molecular formula C31H46BN5O7 and a molecular weight of 611.55 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• PubChem CID: 163461184
• Molecular Formula: C31H46BN5O7
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.35
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• SMILES: CC(CC(C)(C)N1CCN(C(C)O)CC1)C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
• InChI: InChI=1S/C31H46BN5O7/c1-21(17-31(3,4)36-14-12-35(13-15-36)22(2)38)26(18-33)29(39)37-11-7-8-24(37)20-44-30(40)34-28(32(41)42)16-23-19-43-27-10-6-5-9-25(23)27/h5-6,9-10,19,21-22,24,26,28,38,41-42H,7-8,11-17,20H2,1-4H3,(H,34,40)/t21?,22?,24-,26?,28+/m1/s1
• InChIKey: BORSQAMZXDMVKS-KTRNJIIRSA-N
• XLogP: 1.97
• TPSA: 162.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (CID 163461184) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is CC(CC(C)(C)N1CCN(C(C)O)CC1)C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The InChIKey is BORSQAMZXDMVKS-KTRNJIIRSA-N. The full InChI is InChI=1S/C31H46BN5O7/c1-21(17-31(3,4)36-14-12-35(13-15-36)22(2)38)26(18-33)29(39)37-11-7-8-24(37)20-44-30(40)34-28(32(41)42)16-23-19-43-27-10-6-5-9-25(23)27/h5-6,9-10,19,21-22,24,26,28,38,41-42H,7-8,11-17,20H2,1-4H3,(H,34,40)/t21?,22?,24-,26?,28+/m1/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid has a molecular weight of 611.55 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-5-[4-(1-hydroxyethyl)piperazin-1-yl]-3,5-dimethylhexanoyl]pyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 163461184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).