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

C46H41Cl5N8O8 — CID 101320901

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide (PubChem CID 101320901) has the molecular formula C46H41Cl5N8O8 and a molecular weight of 1011.15 g/mol. Its IUPAC name is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide
• PubChem CID: 101320901
• Molecular Formula: C46H41Cl5N8O8
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1008.15
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide
• SMILES: COc1ccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5ccc(OC)c(CCl)c5)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)cc1CCl
• InChI: InChI=1S/C46H41Cl5N8O8/c1-23(49)33-18-30(54-45(64)41(24(2)60)58-56-31-6-11-36(50)34(19-31)43(62)52-28-9-14-39(66-4)26(16-28)21-47)8-13-38(33)55-46(65)42(25(3)61)59-57-32-7-12-37(51)35(20-32)44(63)53-29-10-15-40(67-5)27(17-29)22-48/h6-20,23,41-42H,21-22H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)/b58-56+,59-57+
• InChIKey: PNFFNHRWACZLEB-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 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide (CID 101320901) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide is COc1ccc(NC(=O)c2cc(/N=N/C(C(C)=O)C(=O)Nc3ccc(NC(=O)C(/N=N/c4ccc(Cl)c(C(=O)Nc5ccc(OC)c(CCl)c5)c4)C(C)=O)c(C(C)Cl)c3)ccc2Cl)cc1CCl.

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

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

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

2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-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 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(1-chloroethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide is sourced from PubChem (CID 101320901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).