3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide

C44H38Cl4N8O6 — CID 101321792

About 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide (PubChem CID 101321792) has the molecular formula C44H38Cl4N8O6 and a molecular weight of 916.65 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide
• PubChem CID: 101321792
• Molecular Formula: C44H38Cl4N8O6
• Molecular Weight: 916.65 g/mol
• Exact Mass: 914.17
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccc(CCl)cc2)c1)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccc(CCl)cc3)c2)C(C)=O)c(C)c1
• InChI: InChI=1S/C44H38Cl4N8O6/c1-23-13-35(51-43(61)39(25(3)57)55-53-36-17-29(15-31(47)19-36)41(59)49-33-9-5-27(21-45)6-10-33)14-24(2)38(23)52-44(62)40(26(4)58)56-54-37-18-30(16-32(48)20-37)42(60)50-34-11-7-28(22-46)8-12-34/h5-20,39-40H,21-22H2,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b55-53+,56-54+
• InChIKey: AUPQJUIUMGLCPT-DSZBTAPASA-N
• XLogP: 10.95
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.65
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide (CID 101321792) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide.

What is the SMILES notation for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide?

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide is CC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccc(CCl)cc2)c1)C(=O)Nc1cc(C)c(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccc(CCl)cc3)c2)C(C)=O)c(C)c1.

What is the InChIKey of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide?

The InChIKey is AUPQJUIUMGLCPT-DSZBTAPASA-N. The full InChI is InChI=1S/C44H38Cl4N8O6/c1-23-13-35(51-43(61)39(25(3)57)55-53-36-17-29(15-31(47)19-36)41(59)49-33-9-5-27(21-45)6-10-33)14-24(2)38(23)52-44(62)40(26(4)58)56-54-37-18-30(16-32(48)20-37)42(60)50-34-11-7-28(22-46)8-12-34/h5-20,39-40H,21-22H2,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b55-53+,56-54+.

What are the key properties of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide?

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide has a molecular weight of 916.65 g/mol, XLogP of 10.95, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide is sourced from PubChem (CID 101321792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).