(E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid

C48H69N5O11S — CID 155392775

About (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid

(E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid (PubChem CID 155392775) has the molecular formula C48H69N5O11S and a molecular weight of 924.17 g/mol. Its IUPAC name is (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid
• PubChem CID: 155392775
• Molecular Formula: C48H69N5O11S
• Molecular Weight: 924.17 g/mol
• Exact Mass: 923.47
• IUPAC Name: (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid
• SMILES: CCCCC/C=C/CC(CC(=O)OCCOCCOCCN(CCOCCOC(=O)CC(C/C=C/CCCCC)C(=O)O)c1ccc(/N=N/C2=C(C#N)C(C)C(C#N)S2)c(C)c1)C(=O)O
• InChI: InChI=1S/C48H69N5O11S/c1-5-7-9-11-13-15-17-38(47(56)57)32-44(54)63-29-27-61-24-22-53(40-19-20-42(36(3)31-40)51-52-46-41(34-49)37(4)43(35-50)65-46)21-23-60-25-26-62-28-30-64-45(55)33-39(48(58)59)18-16-14-12-10-8-6-2/h13-16,19-20,31,37-39,43H,5-12,17-18,21-30,32-33H2,1-4H3,(H,56,57)(H,58,59)/b15-13+,16-14+,52-51+
• InChIKey: KKFXZVNORZWQAR-UYPLBQTQSA-N
• XLogP: 9.27
• TPSA: 230.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.17
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid?

The IUPAC name of (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid (CID 155392775) is (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid.

What is the SMILES notation for (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid?

The canonical SMILES for (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid is CCCCC/C=C/CC(CC(=O)OCCOCCOCCN(CCOCCOC(=O)CC(C/C=C/CCCCC)C(=O)O)c1ccc(/N=N/C2=C(C#N)C(C)C(C#N)S2)c(C)c1)C(=O)O.

What is the InChIKey of (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid?

The InChIKey is KKFXZVNORZWQAR-UYPLBQTQSA-N. The full InChI is InChI=1S/C48H69N5O11S/c1-5-7-9-11-13-15-17-38(47(56)57)32-44(54)63-29-27-61-24-22-53(40-19-20-42(36(3)31-40)51-52-46-41(34-49)37(4)43(35-50)65-46)21-23-60-25-26-62-28-30-64-45(55)33-39(48(58)59)18-16-14-12-10-8-6-2/h13-16,19-20,31,37-39,43H,5-12,17-18,21-30,32-33H2,1-4H3,(H,56,57)(H,58,59)/b15-13+,16-14+,52-51+.

What are the key properties of (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid?

(E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid has a molecular weight of 924.17 g/mol, XLogP of 9.27, 36 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[2-[2-[2-[N-[2-[2-[2-[(E)-3-carboxyundec-5-enoyl]oxyethoxy]ethoxy]ethyl]-4-[(2,4-dicyano-3-methyl-2,3-dihydrothiophen-5-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]-2-oxoethyl]dec-4-enoic acid is sourced from PubChem (CID 155392775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).