(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide

C35H32Cl2N6O4 — CID 99649677

About (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide

(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide (PubChem CID 99649677) has the molecular formula C35H32Cl2N6O4 and a molecular weight of 671.59 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
• PubChem CID: 99649677
• Molecular Formula: C35H32Cl2N6O4
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.19
• IUPAC Name: (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
• SMILES: CC(=O)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)/b42-40+,43-41+/t32-,33-/m0/s1
• InChIKey: XAQOUXKUARYQQO-PFUFMCNYSA-N
• XLogP: 8.95
• TPSA: 141.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	8.95
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-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide?

The IUPAC name of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide (CID 99649677) is (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide?

The canonical SMILES for (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide is CC(=O)[C@H](/N=N/c1ccc(-c2ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C.

What is the InChIKey of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide?

The InChIKey is XAQOUXKUARYQQO-PFUFMCNYSA-N. The full InChI is InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)/b42-40+,43-41+/t32-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide?

(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide has a molecular weight of 671.59 g/mol, XLogP of 8.95, 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-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide is sourced from PubChem (CID 99649677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).