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

C46H41Cl5N8O8 — CID 101320855

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide (PubChem CID 101320855) has the molecular formula C46H41Cl5N8O8 and a molecular weight of 1011.15 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide
• PubChem CID: 101320855
• Molecular Formula: C46H41Cl5N8O8
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1008.15
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide
• SMILES: COc1ccc(CCl)c(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cc(OC)ccc5CCl)ccc4Cl)C(C)=O)c(C(C)Cl)c3)c2)c1
• InChI: InChI=1S/C46H41Cl5N8O8/c1-23(49)33-18-30(52-45(64)41(24(2)60)58-56-39-16-26(8-13-34(39)50)43(62)54-37-19-31(66-4)11-6-28(37)21-47)10-15-36(33)53-46(65)42(25(3)61)59-57-40-17-27(9-14-35(40)51)44(63)55-38-20-32(67-5)12-7-29(38)22-48/h6-20,23,41-42H,21-22H2,1-5H3,(H,52,64)(H,53,65)(H,54,62)(H,55,63)/b58-56+,59-57+
• InChIKey: JKOPYHIWXMCIGT-GORGBSBVSA-N
• XLogP: 11.65
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.15
LogP ≤ 5	11.65
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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide (CID 101320855) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide is COc1ccc(CCl)c(NC(=O)c2ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4cc(C(=O)Nc5cc(OC)ccc5CCl)ccc4Cl)C(C)=O)c(C(C)Cl)c3)c2)c1.

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

The InChIKey is JKOPYHIWXMCIGT-GORGBSBVSA-N. The full InChI is InChI=1S/C46H41Cl5N8O8/c1-23(49)33-18-30(52-45(64)41(24(2)60)58-56-39-16-26(8-13-34(39)50)43(62)54-37-19-31(66-4)11-6-28(37)21-47)10-15-36(33)53-46(65)42(25(3)61)59-57-40-17-27(9-14-35(40)51)44(63)55-38-20-32(67-5)12-7-29(38)22-48/h6-20,23,41-42H,21-22H2,1-5H3,(H,52,64)(H,53,65)(H,54,62)(H,55,63)/b58-56+,59-57+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide has a molecular weight of 1011.15 g/mol, XLogP of 11.65, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-5-methoxyphenyl]benzamide is sourced from PubChem (CID 101320855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).