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

C29H40BN3O5 — CID 145107276

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

[(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (PubChem CID 145107276) has the molecular formula C29H40BN3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• PubChem CID: 145107276
• Molecular Formula: C29H40BN3O5
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.31
• IUPAC Name: [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
• InChI: InChI=1S/C29H40BN3O5/c1-19(2)26(30(37)38)32-28(35)25-13-8-16-33(25)29(36)24(17-20-9-4-3-5-10-20)31-27(34)23-15-14-21-11-6-7-12-22(21)18-23/h6-7,11-12,14-15,18-20,24-26,37-38H,3-5,8-10,13,16-17H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+/m1/s1
• InChIKey: PJYIMFZFWUJNLF-ZNZIZOMTSA-N
• XLogP: 3.05
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (CID 145107276) is [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

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

The canonical SMILES for [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O.

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

The InChIKey is PJYIMFZFWUJNLF-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H40BN3O5/c1-19(2)26(30(37)38)32-28(35)25-13-8-16-33(25)29(36)24(17-20-9-4-3-5-10-20)31-27(34)23-15-14-21-11-6-7-12-22(21)18-23/h6-7,11-12,14-15,18-20,24-26,37-38H,3-5,8-10,13,16-17H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+,26+/m1/s1.

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

[(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 521.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 145107276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).