[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane

C25H44BN5O6 — CID 158070243

About [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane (PubChem CID 158070243) has the molecular formula C25H44BN5O6 and a molecular weight of 521.47 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
• PubChem CID: 158070243
• Molecular Formula: C25H44BN5O6
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.34
• IUPAC Name: [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
• SMILES: C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCCCc1ccccc1)B(O)O
• InChI: InChI=1S/C24H40BN5O6.CH4/c1-18(2)16-22(25(33)34)28-23(32)20(13-9-15-27-24(26)29-30(35)36)17-21(31)14-8-4-7-12-19-10-5-3-6-11-19;/h3,5-6,10-11,18,20,22,33-34H,4,7-9,12-17H2,1-2H3,(H,28,32)(H3,26,27,29);1H4/t20-,22+;/m1./s1
• InChIKey: FLSSYYWQMUZGES-LBPAWUGGSA-N
• XLogP: 2.42
• TPSA: 180.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane?

The IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane (CID 158070243) is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane.

What is the SMILES notation for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane?

The canonical SMILES for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane is C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCCCc1ccccc1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane?

The InChIKey is FLSSYYWQMUZGES-LBPAWUGGSA-N. The full InChI is InChI=1S/C24H40BN5O6.CH4/c1-18(2)16-22(25(33)34)28-23(32)20(13-9-15-27-24(26)29-30(35)36)17-21(31)14-8-4-7-12-19-10-5-3-6-11-19;/h3,5-6,10-11,18,20,22,33-34H,4,7-9,12-17H2,1-2H3,(H,28,32)(H3,26,27,29);1H4/t20-,22+;/m1./s1.

What are the key properties of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane?

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane has a molecular weight of 521.47 g/mol, XLogP of 2.42, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane is sourced from PubChem (CID 158070243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).