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

C45H39Cl5N8O8 — CID 101320626

About 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide (PubChem CID 101320626) has the molecular formula C45H39Cl5N8O8 and a molecular weight of 997.12 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-(chloromethyl)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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide
• PubChem CID: 101320626
• Molecular Formula: C45H39Cl5N8O8
• Molecular Weight: 997.12 g/mol
• Exact Mass: 994.13
• IUPAC Name: 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)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(CCl)c3)ccc2Cl)cc1CCl
• InChI: InChI=1S/C45H39Cl5N8O8/c1-23(59)40(57-55-31-5-10-35(49)33(18-31)42(61)51-29-8-13-38(65-3)26(16-29)21-47)44(63)53-28-7-12-37(25(15-28)20-46)54-45(64)41(24(2)60)58-56-32-6-11-36(50)34(19-32)43(62)52-30-9-14-39(66-4)27(17-30)22-48/h5-19,40-41H,20-22H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+
• InChIKey: CVBVLIDDRQNPQI-NCCSDIRBSA-N
• XLogP: 11.09
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.12
LogP ≤ 5	11.09
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-(chloromethyl)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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide (CID 101320626) is 2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)-4-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)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-(chloromethyl)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-(chloromethyl)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(CCl)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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide?

The InChIKey is CVBVLIDDRQNPQI-NCCSDIRBSA-N. The full InChI is InChI=1S/C45H39Cl5N8O8/c1-23(59)40(57-55-31-5-10-35(49)33(18-31)42(61)51-29-8-13-38(65-3)26(16-29)21-47)44(63)53-28-7-12-37(25(15-28)20-46)54-45(64)41(24(2)60)58-56-32-6-11-36(50)34(19-32)43(62)52-30-9-14-39(66-4)27(17-30)22-48/h5-19,40-41H,20-22H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/b57-55+,58-56+.

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-(chloromethyl)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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide has a molecular weight of 997.12 g/mol, XLogP of 11.09, 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-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)-4-methoxyphenyl]benzamide is sourced from PubChem (CID 101320626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).