2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

C58H74F2N6O10 — CID 10887635

About 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (PubChem CID 10887635) has the molecular formula C58H74F2N6O10 and a molecular weight of 1053.26 g/mol. Its IUPAC name is 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
• PubChem CID: 10887635
• Molecular Formula: C58H74F2N6O10
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1052.54
• IUPAC Name: 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
• SMILES: COCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCCCC(=O)N1Cc3cc(C(=O)NCCc4ccc(F)cc4)c(C(=O)N(CCOC)CCOC)cc3C1)C2
• InChI: InChI=1S/C58H74F2N6O10/c1-73-29-25-63(26-30-74-2)57(71)51-35-45-39-65(37-43(45)33-49(51)55(69)61-23-21-41-13-17-47(59)18-14-41)53(67)11-9-7-5-6-8-10-12-54(68)66-38-44-34-50(56(70)62-24-22-42-15-19-48(60)20-16-42)52(36-46(44)40-66)58(72)64(27-31-75-3)28-32-76-4/h13-20,33-36H,5-12,21-32,37-40H2,1-4H3,(H,61,69)(H,62,70)
• InChIKey: JCAJTQAGCQBPDQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The IUPAC name of 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (CID 10887635) is 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.

What is the SMILES notation for 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The canonical SMILES for 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is COCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCCCC(=O)N1Cc3cc(C(=O)NCCc4ccc(F)cc4)c(C(=O)N(CCOC)CCOC)cc3C1)C2.

What is the InChIKey of 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The InChIKey is JCAJTQAGCQBPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F2N6O10/c1-73-29-25-63(26-30-74-2)57(71)51-35-45-39-65(37-43(45)33-49(51)55(69)61-23-21-41-13-17-47(59)18-14-41)53(67)11-9-7-5-6-8-10-12-54(68)66-38-44-34-50(56(70)62-24-22-42-15-19-48(60)20-16-42)52(36-46(44)40-66)58(72)64(27-31-75-3)28-32-76-4/h13-20,33-36H,5-12,21-32,37-40H2,1-4H3,(H,61,69)(H,62,70).

What are the key properties of 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide has a molecular weight of 1053.26 g/mol, XLogP of 6.89, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-fluorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-5-N-[2-(4-fluorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is sourced from PubChem (CID 10887635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).