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

C49H47Cl5N8O8 — CID 101320812

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide (PubChem CID 101320812) has the molecular formula C49H47Cl5N8O8 and a molecular weight of 1053.23 g/mol. Its IUPAC name is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide
• PubChem CID: 101320812
• Molecular Formula: C49H47Cl5N8O8
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1050.20
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide
• SMILES: CCOc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OCC)c5CCCl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1CCCl
• InChI: InChI=1S/C49H47Cl5N8O8/c1-5-69-42-11-7-9-40(33(42)19-21-50)57-46(65)35-24-31(13-16-37(35)53)59-61-44(27(3)63)48(67)55-30-15-18-39(29(23-30)26-52)56-49(68)45(28(4)64)62-60-32-14-17-38(54)36(25-32)47(66)58-41-10-8-12-43(70-6-2)34(41)20-22-51/h7-18,23-25,44-45H,5-6,19-22,26H2,1-4H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)/b61-59+,62-60+
• InChIKey: PTJIZLXFHGFZLK-SETLJMOUSA-N
• XLogP: 11.96
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide (CID 101320812) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide is CCOc1cccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5cccc(OCC)c5CCCl)c4)C(C)=O)c(CCl)c3)ccc2Cl)c1CCCl.

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

The InChIKey is PTJIZLXFHGFZLK-SETLJMOUSA-N. The full InChI is InChI=1S/C49H47Cl5N8O8/c1-5-69-42-11-7-9-40(33(42)19-21-50)57-46(65)35-24-31(13-16-37(35)53)59-61-44(27(3)63)48(67)55-30-15-18-39(29(23-30)26-52)56-49(68)45(28(4)64)62-60-32-14-17-38(54)36(25-32)47(66)58-41-10-8-12-43(70-6-2)34(41)20-22-51/h7-18,23-25,44-45H,5-6,19-22,26H2,1-4H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)/b61-59+,62-60+.

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide has a molecular weight of 1053.23 g/mol, XLogP of 11.96, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(2-chloroethyl)-3-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-3-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).