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

C48H46Cl4N8O6 — CID 101321952

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide (PubChem CID 101321952) has the molecular formula C48H46Cl4N8O6 and a molecular weight of 972.76 g/mol. Its IUPAC name is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide
• PubChem CID: 101321952
• Molecular Formula: C48H46Cl4N8O6
• Molecular Weight: 972.76 g/mol
• Exact Mass: 970.23
• IUPAC Name: 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide
• SMILES: CCc1cc(NC(=O)C(/N=N/c2cccc(C(=O)Nc3ccccc3C(C)Cl)c2Cl)C(C)=O)cc(CC)c1NC(=O)C(/N=N/c1cccc(C(=O)Nc2ccccc2C(C)Cl)c1Cl)C(C)=O
• InChI: InChI=1S/C48H46Cl4N8O6/c1-7-29-23-31(53-47(65)42(27(5)61)59-57-38-21-13-17-34(40(38)51)45(63)54-36-19-11-9-15-32(36)25(3)49)24-30(8-2)44(29)56-48(66)43(28(6)62)60-58-39-22-14-18-35(41(39)52)46(64)55-37-20-12-10-16-33(37)26(4)50/h9-26,42-43H,7-8H2,1-6H3,(H,53,65)(H,54,63)(H,55,64)(H,56,66)/b59-57+,60-58+
• InChIKey: DFAPAAABUNBHTL-YGZNCWGHSA-N
• XLogP: 12.58
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.76
LogP ≤ 5	12.58
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 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide?

The IUPAC name of 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide (CID 101321952) is 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide.

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

The canonical SMILES for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide is CCc1cc(NC(=O)C(/N=N/c2cccc(C(=O)Nc3ccccc3C(C)Cl)c2Cl)C(C)=O)cc(CC)c1NC(=O)C(/N=N/c1cccc(C(=O)Nc2ccccc2C(C)Cl)c1Cl)C(C)=O.

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

The InChIKey is DFAPAAABUNBHTL-YGZNCWGHSA-N. The full InChI is InChI=1S/C48H46Cl4N8O6/c1-7-29-23-31(53-47(65)42(27(5)61)59-57-38-21-13-17-34(40(38)51)45(63)54-36-19-11-9-15-32(36)25(3)49)24-30(8-2)44(29)56-48(66)43(28(6)62)60-58-39-22-14-18-35(41(39)52)46(64)55-37-20-12-10-16-33(37)26(4)50/h9-26,42-43H,7-8H2,1-6H3,(H,53,65)(H,54,63)(H,55,64)(H,56,66)/b59-57+,60-58+.

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

2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide has a molecular weight of 972.76 g/mol, XLogP of 12.58, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-[4-[[2-[[2-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide is sourced from PubChem (CID 101321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).