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

C46H42Cl4N8O6 — CID 101321872

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide (PubChem CID 101321872) has the molecular formula C46H42Cl4N8O6 and a molecular weight of 944.70 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
• PubChem CID: 101321872
• Molecular Formula: C46H42Cl4N8O6
• Molecular Weight: 944.70 g/mol
• Exact Mass: 942.20
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
• SMILES: CCc1c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)c1CC
• InChI: InChI=1S/C46H42Cl4N8O6/c1-5-33-34(6-2)38(54-46(64)42(26(4)60)58-56-40-22-30(14-16-36(40)50)44(62)52-32-12-8-10-28(20-32)24-48)18-17-37(33)53-45(63)41(25(3)59)57-55-39-21-29(13-15-35(39)49)43(61)51-31-11-7-9-27(19-31)23-47/h7-22,41-42H,5-6,23-24H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+
• InChIKey: OXLZCZJWGAKNQD-NCCSDIRBSA-N
• XLogP: 11.46
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.70
LogP ≤ 5	11.46
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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide (CID 101321872) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide is CCc1c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(CCl)c3)ccc2Cl)C(C)=O)c1CC.

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

The InChIKey is OXLZCZJWGAKNQD-NCCSDIRBSA-N. The full InChI is InChI=1S/C46H42Cl4N8O6/c1-5-33-34(6-2)38(54-46(64)42(26(4)60)58-56-40-22-30(14-16-36(40)50)44(62)52-32-12-8-10-28(20-32)24-48)18-17-37(33)53-45(63)41(25(3)59)57-55-39-21-29(13-15-35(39)49)43(61)51-31-11-7-9-27(19-31)23-47/h7-22,41-42H,5-6,23-24H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide has a molecular weight of 944.70 g/mol, XLogP of 11.46, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide is sourced from PubChem (CID 101321872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).