(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide

C34H30Cl2N6O4 — CID 124673872

About (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide

(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide (PubChem CID 124673872) has the molecular formula C34H30Cl2N6O4 and a molecular weight of 657.56 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide
• PubChem CID: 124673872
• Molecular Formula: C34H30Cl2N6O4
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.17
• IUPAC Name: (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide
• SMILES: CC(=O)[C@@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C34H30Cl2N6O4/c1-19-10-13-28(20(2)16-19)38-34(46)32(22(4)44)42-40-30-15-12-24(18-27(30)36)23-11-14-29(26(35)17-23)39-41-31(21(3)43)33(45)37-25-8-6-5-7-9-25/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)/b41-39+,42-40+/t31-,32+/m0/s1
• InChIKey: MKRODNLHLSBLDO-PUKSSGANSA-N
• XLogP: 8.64
• TPSA: 141.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide?

The IUPAC name of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide (CID 124673872) is (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide?

The canonical SMILES for (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide is CC(=O)[C@@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C.

What is the InChIKey of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide?

The InChIKey is MKRODNLHLSBLDO-PUKSSGANSA-N. The full InChI is InChI=1S/C34H30Cl2N6O4/c1-19-10-13-28(20(2)16-19)38-34(46)32(22(4)44)42-40-30-15-12-24(18-27(30)36)23-11-14-29(26(35)17-23)39-41-31(21(3)43)33(45)37-25-8-6-5-7-9-25/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)/b41-39+,42-40+/t31-,32+/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide?

(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide has a molecular weight of 657.56 g/mol, XLogP of 8.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 124673872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).