2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide

C42H56N22O4 — CID 71300920

About 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide

2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide (PubChem CID 71300920) has the molecular formula C42H56N22O4 and a molecular weight of 933.06 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide.

Molecular Properties

• Compound Name: 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide
• PubChem CID: 71300920
• Molecular Formula: C42H56N22O4
• Molecular Weight: 933.06 g/mol
• Exact Mass: 932.49
• IUPAC Name: 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide
• SMILES: CC(=O)C(/N=N/c1ccc(Nc2nc(NCCN)nc(NCCN)n2)cc1)C(=O)N(C)c1ccc(N(C)C(=O)C(/N=N/c2ccc(Nc3nc(NCCN)nc(NCCN)n3)cc2)C(C)=O)cc1
• InChI: InChI=1S/C42H56N22O4/c1-25(65)33(61-59-29-9-5-27(6-10-29)51-41-55-37(47-21-17-43)53-38(56-41)48-22-18-44)35(67)63(3)31-13-15-32(16-14-31)64(4)36(68)34(26(2)66)62-60-30-11-7-28(8-12-30)52-42-57-39(49-23-19-45)54-40(58-42)50-24-20-46/h5-16,33-34H,17-24,43-46H2,1-4H3,(H3,47,48,51,53,55,56)(H3,49,50,52,54,57,58)/b61-59+,62-60+
• InChIKey: CABTTWNNGCKEDA-SETLJMOUSA-N
• XLogP: 2.43
• TPSA: 377.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.06
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide?

The IUPAC name of 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide (CID 71300920) is 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide.

What is the SMILES notation for 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide?

The canonical SMILES for 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide is CC(=O)C(/N=N/c1ccc(Nc2nc(NCCN)nc(NCCN)n2)cc1)C(=O)N(C)c1ccc(N(C)C(=O)C(/N=N/c2ccc(Nc3nc(NCCN)nc(NCCN)n3)cc2)C(C)=O)cc1.

What is the InChIKey of 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide?

The InChIKey is CABTTWNNGCKEDA-SETLJMOUSA-N. The full InChI is InChI=1S/C42H56N22O4/c1-25(65)33(61-59-29-9-5-27(6-10-29)51-41-55-37(47-21-17-43)53-38(56-41)48-22-18-44)35(67)63(3)31-13-15-32(16-14-31)64(4)36(68)34(26(2)66)62-60-30-11-7-28(8-12-30)52-42-57-39(49-23-19-45)54-40(58-42)50-24-20-46/h5-16,33-34H,17-24,43-46H2,1-4H3,(H3,47,48,51,53,55,56)(H3,49,50,52,54,57,58)/b61-59+,62-60+.

What are the key properties of 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide?

2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide has a molecular weight of 933.06 g/mol, XLogP of 2.43, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-N-[4-[[2-[[4-[[4,6-bis(2-aminoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxobutanoyl]-methylamino]phenyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 71300920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).