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

C50H49Cl5N8O8 — CID 101321188

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide (PubChem CID 101321188) has the molecular formula C50H49Cl5N8O8 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide
• PubChem CID: 101321188
• Molecular Formula: C50H49Cl5N8O8
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1064.21
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide
• SMILES: CCOc1cc(CCCl)ccc1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4ccc(CCCl)cc4OCC)c3Cl)C(C)=O)c(CCCl)c2)c1Cl
• InChI: InChI=1S/C50H49Cl5N8O8/c1-5-70-41-25-30(19-22-51)13-16-37(41)58-47(66)34-9-7-11-39(43(34)54)60-62-45(28(3)64)49(68)56-33-15-18-36(32(27-33)21-24-53)57-50(69)46(29(4)65)63-61-40-12-8-10-35(44(40)55)48(67)59-38-17-14-31(20-23-52)26-42(38)71-6-2/h7-18,25-27,45-46H,5-6,19-24H2,1-4H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+
• InChIKey: QLLVSODMMAULPW-ZNNNLQEISA-N
• XLogP: 12.00
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	12.00
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-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide (CID 101321188) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide is CCOc1cc(CCCl)ccc1NC(=O)c1cccc(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cccc(C(=O)Nc4ccc(CCCl)cc4OCC)c3Cl)C(C)=O)c(CCCl)c2)c1Cl.

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

The InChIKey is QLLVSODMMAULPW-ZNNNLQEISA-N. The full InChI is InChI=1S/C50H49Cl5N8O8/c1-5-70-41-25-30(19-22-51)13-16-37(41)58-47(66)34-9-7-11-39(43(34)54)60-62-45(28(3)64)49(68)56-33-15-18-36(32(27-33)21-24-53)57-50(69)46(29(4)65)63-61-40-12-8-10-35(44(40)55)48(67)59-38-17-14-31(20-23-52)26-42(38)71-6-2/h7-18,25-27,45-46H,5-6,19-24H2,1-4H3,(H,56,68)(H,57,69)(H,58,66)(H,59,67)/b62-60+,63-61+.

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide has a molecular weight of 1067.25 g/mol, XLogP of 12.00, 24 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-[[4-(2-chloroethyl)-2-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(2-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)-2-ethoxyphenyl]benzamide is sourced from PubChem (CID 101321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).