[3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid

C28H35BF6N6O5 — CID 72669672

About [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid

[3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 72669672) has the molecular formula C28H35BF6N6O5 and a molecular weight of 660.43 g/mol. Its IUPAC name is [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 72669672
• Molecular Formula: C28H35BF6N6O5
• Molecular Weight: 660.43 g/mol
• Exact Mass: 660.27
• IUPAC Name: [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid
• SMILES: NC1CC(N)CC(NC(=O)CCC(N)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cc(B(O)O)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C28H35BF6N6O5/c30-27(31,32)15-3-1-14(2-4-15)7-23(26(44)40-20-9-16(28(33,34)35)8-17(10-20)29(45)46)41-25(43)22(38)5-6-24(42)39-21-12-18(36)11-19(37)13-21/h1-4,8-10,18-19,21-23,45-46H,5-7,11-13,36-38H2,(H,39,42)(H,40,44)(H,41,43)
• InChIKey: LOLDZUQQQUACEB-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 205.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.43
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid (CID 72669672) is [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid is NC1CC(N)CC(NC(=O)CCC(N)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cc(B(O)O)cc(C(F)(F)F)c2)C1.

What is the InChIKey of [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is LOLDZUQQQUACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BF6N6O5/c30-27(31,32)15-3-1-14(2-4-15)7-23(26(44)40-20-9-16(28(33,34)35)8-17(10-20)29(45)46)41-25(43)22(38)5-6-24(42)39-21-12-18(36)11-19(37)13-21/h1-4,8-10,18-19,21-23,45-46H,5-7,11-13,36-38H2,(H,39,42)(H,40,44)(H,41,43).

What are the key properties of [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid?

[3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 660.43 g/mol, XLogP of 0.50, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[2-amino-5-[(3,5-diaminocyclohexyl)amino]-5-oxopentanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 72669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).