3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

C63H73N17O11S5 — CID 123441218

About 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 123441218) has the molecular formula C63H73N17O11S5 and a molecular weight of 1404.72 g/mol. Its IUPAC name is 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• PubChem CID: 123441218
• Molecular Formula: C63H73N17O11S5
• Molecular Weight: 1404.72 g/mol
• Exact Mass: 1403.43
• IUPAC Name: 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCCCC4)c(C=C(C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)nc(SCCO)n2)c1
• InChI: InChI=1S/C63H73N17O11S5/c1-7-77(8-2)43-23-25-49(73-75-62-68-55(79-27-13-11-14-28-79)53(93-62)37-47(39(5)82)57(84)64-41-19-17-21-45(33-41)95(86,87)88)51(35-43)66-59-70-60(72-61(71-59)92-32-31-81)67-52-36-44(78(9-3)10-4)24-26-50(52)74-76-63-69-56(80-29-15-12-16-30-80)54(94-63)38-48(40(6)83)58(85)65-42-20-18-22-46(34-42)96(89,90)91/h17-26,33-38,81H,7-16,27-32H2,1-6H3,(H,64,84)(H,65,85)(H,86,87,88)(H,89,90,91)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-
• InChIKey: MTRMXHMTICUOJT-YKLIDUBKSA-N
• XLogP: 12.58
• TPSA: 372.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1404.72
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 123441218) is 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCCCC4)c(C=C(C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)nc(SCCO)n2)c1.

What is the InChIKey of 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The InChIKey is MTRMXHMTICUOJT-YKLIDUBKSA-N. The full InChI is InChI=1S/C63H73N17O11S5/c1-7-77(8-2)43-23-25-49(73-75-62-68-55(79-27-13-11-14-28-79)53(93-62)37-47(39(5)82)57(84)64-41-19-17-21-45(33-41)95(86,87)88)51(35-43)66-59-70-60(72-61(71-59)92-32-31-81)67-52-36-44(78(9-3)10-4)24-26-50(52)74-76-63-69-56(80-29-15-12-16-30-80)54(94-63)38-48(40(6)83)58(85)65-42-20-18-22-46(34-42)96(89,90)91/h17-26,33-38,81H,7-16,27-32H2,1-6H3,(H,64,84)(H,65,85)(H,86,87,88)(H,89,90,91)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-.

What are the key properties of 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1404.72 g/mol, XLogP of 12.58, 29 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123441218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).