[(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid

C38H49BN4O6 — CID 145107300

About [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid

[(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (PubChem CID 145107300) has the molecular formula C38H49BN4O6 and a molecular weight of 668.64 g/mol. Its IUPAC name is [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• PubChem CID: 145107300
• Molecular Formula: C38H49BN4O6
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.37
• IUPAC Name: [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
• InChI: InChI=1S/C38H49BN4O6/c1-25(2)35(39(48)49)42-37(46)33-23-31(40-34(44)20-17-26-11-5-3-6-12-26)24-43(33)38(47)32(21-27-13-7-4-8-14-27)41-36(45)30-19-18-28-15-9-10-16-29(28)22-30/h3,5-6,9-12,15-16,18-19,22,25,27,31-33,35,48-49H,4,7-8,13-14,17,20-21,23-24H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)/t31-,32+,33-,35-/m0/s1
• InChIKey: UIKFNLVBACLPBU-CMCLPRMSSA-N
• XLogP: 3.78
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (CID 145107300) is [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is CC(C)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The InChIKey is UIKFNLVBACLPBU-CMCLPRMSSA-N. The full InChI is InChI=1S/C38H49BN4O6/c1-25(2)35(39(48)49)42-37(46)33-23-31(40-34(44)20-17-26-11-5-3-6-12-26)24-43(33)38(47)32(21-27-13-7-4-8-14-27)41-36(45)30-19-18-28-15-9-10-16-29(28)22-30/h3,5-6,9-12,15-16,18-19,22,25,27,31-33,35,48-49H,4,7-8,13-14,17,20-21,23-24H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)/t31-,32+,33-,35-/m0/s1.

What are the key properties of [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

[(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 668.64 g/mol, XLogP of 3.78, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 145107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).