2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C39H39N6O6PS — CID 59642072

About 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 59642072) has the molecular formula C39H39N6O6PS and a molecular weight of 750.82 g/mol. Its IUPAC name is 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 59642072
• Molecular Formula: C39H39N6O6PS
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.24
• IUPAC Name: 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CNC(=O)C(CCCCNC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)NC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C39H39N6O6PS/c1-40-39(48)34(44-38(47)30-22-23-36(42-26-30)45-43-27-29-13-8-9-21-35(29)53(49,50)51)20-10-11-24-41-37(46)28-14-12-19-33(25-28)52(31-15-4-2-5-16-31)32-17-6-3-7-18-32/h2-9,12-19,21-23,25-27,34H,10-11,20,24H2,1H3,(H,40,48)(H,41,46)(H,42,45)(H,44,47)(H,49,50,51)
• InChIKey: SLJOKBUBDJZMIC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 178.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 59642072) is 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CNC(=O)C(CCCCNC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)NC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is SLJOKBUBDJZMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N6O6PS/c1-40-39(48)34(44-38(47)30-22-23-36(42-26-30)45-43-27-29-13-8-9-21-35(29)53(49,50)51)20-10-11-24-41-37(46)28-14-12-19-33(25-28)52(31-15-4-2-5-16-31)32-17-6-3-7-18-32/h2-9,12-19,21-23,25-27,34H,10-11,20,24H2,1H3,(H,40,48)(H,41,46)(H,42,45)(H,44,47)(H,49,50,51).

What are the key properties of 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 750.82 g/mol, XLogP of 3.98, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 59642072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).