4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide

C45H39Cl5N8O8 — CID 101320604

About 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide (PubChem CID 101320604) has the molecular formula C45H39Cl5N8O8 and a molecular weight of 997.12 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide
• PubChem CID: 101320604
• Molecular Formula: C45H39Cl5N8O8
• Molecular Weight: 997.12 g/mol
• Exact Mass: 994.13
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide
• SMILES: COc1cccc(CCl)c1NC(=O)c1ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)Nc4c(CCl)cccc4OC)ccc3Cl)C(C)=O)c(CCl)c2)c1
• InChI: InChI=1S/C45H39Cl5N8O8/c1-23(59)38(57-55-34-18-25(11-14-31(34)49)42(61)53-40-27(20-46)7-5-9-36(40)65-3)44(63)51-30-13-16-33(29(17-30)22-48)52-45(64)39(24(2)60)58-56-35-19-26(12-15-32(35)50)43(62)54-41-28(21-47)8-6-10-37(41)66-4/h5-19,38-39H,20-22H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)/b57-55+,58-56+
• InChIKey: VDWDLNMRFYBALY-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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide?

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide (CID 101320604) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide?

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide is COc1cccc(CCl)c1NC(=O)c1ccc(Cl)c(/N=N/C(C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3cc(C(=O)Nc4c(CCl)cccc4OC)ccc3Cl)C(C)=O)c(CCl)c2)c1.

What is the InChIKey of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide?

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

What are the key properties of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide?

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-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 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(chloromethyl)-6-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(chloromethyl)-6-methoxyphenyl]benzamide is sourced from PubChem (CID 101320604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).