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

C48H46Cl4N8O6 — CID 101321915

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide (PubChem CID 101321915) has the molecular formula C48H46Cl4N8O6 and a molecular weight of 972.76 g/mol. Its IUPAC name is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide
• PubChem CID: 101321915
• Molecular Formula: C48H46Cl4N8O6
• Molecular Weight: 972.76 g/mol
• Exact Mass: 970.23
• IUPAC Name: 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide
• SMILES: CCc1c(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)c1CC
• InChI: InChI=1S/C48H46Cl4N8O6/c1-5-35-36(6-2)40(56-48(66)44(28(4)62)60-58-42-26-32(12-18-38(42)52)46(64)54-34-15-9-30(10-16-34)22-24-50)20-19-39(35)55-47(65)43(27(3)61)59-57-41-25-31(11-17-37(41)51)45(63)53-33-13-7-29(8-14-33)21-23-49/h7-20,25-26,43-44H,5-6,21-24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+
• InChIKey: UNUZFANKNDEOCM-YGZNCWGHSA-N
• XLogP: 11.55
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.76
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide (CID 101321915) is 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide.

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

The canonical SMILES for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide is CCc1c(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)ccc(NC(=O)C(/N=N/c2cc(C(=O)Nc3ccc(CCCl)cc3)ccc2Cl)C(C)=O)c1CC.

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

The InChIKey is UNUZFANKNDEOCM-YGZNCWGHSA-N. The full InChI is InChI=1S/C48H46Cl4N8O6/c1-5-35-36(6-2)40(56-48(66)44(28(4)62)60-58-42-26-32(12-18-38(42)52)46(64)54-34-15-9-30(10-16-34)22-24-50)20-19-39(35)55-47(65)43(27(3)61)59-57-41-25-31(11-17-37(41)51)45(63)53-33-13-7-29(8-14-33)21-23-49/h7-20,25-26,43-44H,5-6,21-24H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+.

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

4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide has a molecular weight of 972.76 g/mol, XLogP of 11.55, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[4-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,3-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(2-chloroethyl)phenyl]benzamide is sourced from PubChem (CID 101321915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).