2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide

C49H47Cl5N8O8 — CID 101320757

About 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide (PubChem CID 101320757) has the molecular formula C49H47Cl5N8O8 and a molecular weight of 1053.23 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide
• PubChem CID: 101320757
• Molecular Formula: C49H47Cl5N8O8
• Molecular Weight: 1053.23 g/mol
• Exact Mass: 1050.20
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide
• SMILES: CCOc1cccc(C(C)Cl)c1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4c(OCC)cccc4C(C)Cl)c3Cl)C(C)=O)c(CCl)c2)c1Cl
• InChI: InChI=1S/C49H47Cl5N8O8/c1-7-69-38-19-11-13-31(25(3)51)44(38)57-46(65)33-15-9-17-36(40(33)53)59-61-42(27(5)63)48(67)55-30-21-22-35(29(23-30)24-50)56-49(68)43(28(6)64)62-60-37-18-10-16-34(41(37)54)47(66)58-45-32(26(4)52)14-12-20-39(45)70-8-2/h9-23,25-26,42-43H,7-8,24H2,1-6H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)/b61-59+,62-60+
• InChIKey: UDCSKWCEFMKSLX-SETLJMOUSA-N
• XLogP: 12.99
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.23
LogP ≤ 5	12.99
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-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide (CID 101320757) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide.

What is the SMILES notation for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide is CCOc1cccc(C(C)Cl)c1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4c(OCC)cccc4C(C)Cl)c3Cl)C(C)=O)c(CCl)c2)c1Cl.

What is the InChIKey of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

The InChIKey is UDCSKWCEFMKSLX-SETLJMOUSA-N. The full InChI is InChI=1S/C49H47Cl5N8O8/c1-7-69-38-19-11-13-31(25(3)51)44(38)57-46(65)33-15-9-17-36(40(33)53)59-61-42(27(5)63)48(67)55-30-21-22-35(29(23-30)24-50)56-49(68)43(28(6)64)62-60-37-18-10-16-34(41(37)54)47(66)58-45-32(26(4)52)14-12-20-39(45)70-8-2/h9-23,25-26,42-43H,7-8,24H2,1-6H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)/b61-59+,62-60+.

What are the key properties of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide?

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide has a molecular weight of 1053.23 g/mol, XLogP of 12.99, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)-6-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)-6-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).