(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

C28H36N6O2 — CID 163663786

About (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 163663786) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
• PubChem CID: 163663786
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
• SMILES: [H]/N=N/c1c(NC)ccc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCCC(Cn4cccn4)C3)c2)c1C
• InChI: InChI=1S/C28H36N6O2/c1-19-7-8-22(25(15-27(35)36)24-9-10-26(30-3)28(32-29)20(24)2)14-23(19)18-33-12-4-6-21(16-33)17-34-13-5-11-31-34/h5,7-11,13-14,21,25,29-30H,4,6,12,15-18H2,1-3H3,(H,35,36)/b32-29+/t21?,25-/m0/s1
• InChIKey: IWPOFOBZLQKTSN-GJYGAMJVSA-N
• XLogP: 5.72
• TPSA: 106.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (CID 163663786) is (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is [H]/N=N/c1c(NC)ccc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCCC(Cn4cccn4)C3)c2)c1C.

What is the InChIKey of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?

The InChIKey is IWPOFOBZLQKTSN-GJYGAMJVSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-19-7-8-22(25(15-27(35)36)24-9-10-26(30-3)28(32-29)20(24)2)14-23(19)18-33-12-4-6-21(16-33)17-34-13-5-11-31-34/h5,7-11,13-14,21,25,29-30H,4,6,12,15-18H2,1-3H3,(H,35,36)/b32-29+/t21?,25-/m0/s1.

What are the key properties of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?

(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 488.64 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 163663786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).