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

C48H45Cl5N8O8 — CID 101320923

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide (PubChem CID 101320923) has the molecular formula C48H45Cl5N8O8 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide
• PubChem CID: 101320923
• Molecular Formula: C48H45Cl5N8O8
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1036.18
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide
• SMILES: CCOc1cc(CCl)cc(NC(=O)c2cccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cccc(C(=O)Nc5cc(CCl)cc(OCC)c5)c4Cl)C(C)=O)c(C(C)Cl)c3)c2Cl)c1
• InChI: InChI=1S/C48H45Cl5N8O8/c1-6-68-33-18-28(23-49)16-31(20-33)55-45(64)35-10-8-12-39(41(35)52)58-60-43(26(4)62)47(66)54-30-14-15-38(37(22-30)25(3)51)57-48(67)44(27(5)63)61-59-40-13-9-11-36(42(40)53)46(65)56-32-17-29(24-50)19-34(21-32)69-7-2/h8-22,25,43-44H,6-7,23-24H2,1-5H3,(H,54,66)(H,55,64)(H,56,65)(H,57,67)/b60-58+,61-59+
• InChIKey: PRKAVRVSQRVIKF-JEAZKISVSA-N
• XLogP: 12.43
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	12.43
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-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide (CID 101320923) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide is CCOc1cc(CCl)cc(NC(=O)c2cccc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cccc(C(=O)Nc5cc(CCl)cc(OCC)c5)c4Cl)C(C)=O)c(C(C)Cl)c3)c2Cl)c1.

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

The InChIKey is PRKAVRVSQRVIKF-JEAZKISVSA-N. The full InChI is InChI=1S/C48H45Cl5N8O8/c1-6-68-33-18-28(23-49)16-31(20-33)55-45(64)35-10-8-12-39(41(35)52)58-60-43(26(4)62)47(66)54-30-14-15-38(37(22-30)25(3)51)57-48(67)44(27(5)63)61-59-40-13-9-11-36(42(40)53)46(65)56-32-17-29(24-50)19-34(21-32)69-7-2/h8-22,25,43-44H,6-7,23-24H2,1-5H3,(H,54,66)(H,55,64)(H,56,65)(H,57,67)/b60-58+,61-59+.

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide has a molecular weight of 1039.20 g/mol, XLogP of 12.43, 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-[[3-(chloromethyl)-5-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-5-ethoxyphenyl]benzamide is sourced from PubChem (CID 101320923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).