2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

C25H35N7O6S — CID 90980141

About 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (PubChem CID 90980141) has the molecular formula C25H35N7O6S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• PubChem CID: 90980141
• Molecular Formula: C25H35N7O6S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
• SMILES: CC(C)C[C@@H](N)C(=O)NNC(=O)CCCCCNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C25H35N7O6S/c1-17(2)14-20(26)25(35)32-31-23(33)10-4-3-7-13-27-24(34)19-11-12-22(28-15-19)30-29-16-18-8-5-6-9-21(18)39(36,37)38/h5-6,8-9,11-12,15,17,20H,3-4,7,10,13-14,16,26H2,1-2H3,(H,27,34)(H,31,33)(H,32,35)(H,36,37,38)/b30-29+/t20-/m1/s1
• InChIKey: XTZDLHSMPMVWCA-BKWYIPCTSA-N
• XLogP: 2.42
• TPSA: 205.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (CID 90980141) is 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is CC(C)C[C@@H](N)C(=O)NNC(=O)CCCCCNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

The InChIKey is XTZDLHSMPMVWCA-BKWYIPCTSA-N. The full InChI is InChI=1S/C25H35N7O6S/c1-17(2)14-20(26)25(35)32-31-23(33)10-4-3-7-13-27-24(34)19-11-12-22(28-15-19)30-29-16-18-8-5-6-9-21(18)39(36,37)38/h5-6,8-9,11-12,15,17,20H,3-4,7,10,13-14,16,26H2,1-2H3,(H,27,34)(H,31,33)(H,32,35)(H,36,37,38)/b30-29+/t20-/m1/s1.

What are the key properties of 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?

2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid has a molecular weight of 561.67 g/mol, XLogP of 2.42, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[[6-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-6-oxohexyl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 90980141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).