4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C32H41BF2N4O10 — CID 170703564

About 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 170703564) has the molecular formula C32H41BF2N4O10 and a molecular weight of 690.51 g/mol. Its IUPAC name is 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• PubChem CID: 170703564
• Molecular Formula: C32H41BF2N4O10
• Molecular Weight: 690.51 g/mol
• Exact Mass: 690.29
• IUPAC Name: 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• SMILES: CC(C)(/C=C(\C#N)C(O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1)N1CCC(F)(F)C1
• InChI: InChI=1S/C32H41BF2N4O10/c1-30(2,38-13-11-32(34,35)20-38)15-22(18-36)27(43)39-12-7-6-10-23(39)19-47-29(46)37-24(14-21-8-4-3-5-9-21)33-48-26(42)17-31(49-33,28(44)45)16-25(40)41/h3-5,8-9,15,23-24,27,43H,6-7,10-14,16-17,19-20H2,1-2H3,(H,37,46)(H,40,41)(H,44,45)/b22-15+/t23-,24+,27?,31?/m1/s1
• InChIKey: MJRDCMREZSWHKZ-VYLHGWEASA-N
• XLogP: 2.36
• TPSA: 198.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The IUPAC name of 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 170703564) is 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

What is the SMILES notation for 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The canonical SMILES for 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is CC(C)(/C=C(\C#N)C(O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1)N1CCC(F)(F)C1.

What is the InChIKey of 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The InChIKey is MJRDCMREZSWHKZ-VYLHGWEASA-N. The full InChI is InChI=1S/C32H41BF2N4O10/c1-30(2,38-13-11-32(34,35)20-38)15-22(18-36)27(43)39-12-7-6-10-23(39)19-47-29(46)37-24(14-21-8-4-3-5-9-21)33-48-26(42)17-31(49-33,28(44)45)16-25(40)41/h3-5,8-9,15,23-24,27,43H,6-7,10-14,16-17,19-20H2,1-2H3,(H,37,46)(H,40,41)(H,44,45)/b22-15+/t23-,24+,27?,31?/m1/s1.

What are the key properties of 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid has a molecular weight of 690.51 g/mol, XLogP of 2.36, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(carboxymethyl)-2-[(1R)-1-[[(2R)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-1-hydroxy-4-methylpent-2-enyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 170703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).