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

C48H46Cl4N8O6 — CID 101321941

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide (PubChem CID 101321941) has the molecular formula C48H46Cl4N8O6 and a molecular weight of 972.76 g/mol. Its IUPAC name is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide
• PubChem CID: 101321941
• Molecular Formula: C48H46Cl4N8O6
• Molecular Weight: 972.76 g/mol
• Exact Mass: 970.23
• IUPAC Name: 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide
• SMILES: CCc1cc(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccccc3CCCl)c2)C(C)=O)c(CC)cc1NC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccccc2CCCl)c1)C(C)=O
• InChI: InChI=1S/C48H46Cl4N8O6/c1-5-29-23-42(56-48(66)44(28(4)62)60-58-38-22-34(20-36(52)26-38)46(64)54-40-14-10-8-12-32(40)16-18-50)30(6-2)24-41(29)55-47(65)43(27(3)61)59-57-37-21-33(19-35(51)25-37)45(63)53-39-13-9-7-11-31(39)15-17-49/h7-14,19-26,43-44H,5-6,15-18H2,1-4H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/b59-57+,60-58+
• InChIKey: ZUVYBVQZZKEQDS-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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide?

The IUPAC name of 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide (CID 101321941) is 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide.

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

The canonical SMILES for 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide is CCc1cc(NC(=O)C(/N=N/c2cc(Cl)cc(C(=O)Nc3ccccc3CCCl)c2)C(C)=O)c(CC)cc1NC(=O)C(/N=N/c1cc(Cl)cc(C(=O)Nc2ccccc2CCCl)c1)C(C)=O.

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

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

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

3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(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 3-chloro-5-[[1-[4-[[2-[[3-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide is sourced from PubChem (CID 101321941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).