2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

C56H70Cl2N6O10 — CID 10931143

About 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide

2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (PubChem CID 10931143) has the molecular formula C56H70Cl2N6O10 and a molecular weight of 1058.11 g/mol. Its IUPAC name is 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
• PubChem CID: 10931143
• Molecular Formula: C56H70Cl2N6O10
• Molecular Weight: 1058.11 g/mol
• Exact Mass: 1056.45
• IUPAC Name: 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide
• SMILES: COCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(Cl)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCc4ccc(Cl)cc4)c(C(=O)N(CCOC)CCOC)cc3C1)C2
• InChI: InChI=1S/C56H70Cl2N6O10/c1-71-27-23-61(24-28-72-2)55(69)49-33-43-37-63(35-41(43)31-47(49)53(67)59-21-19-39-11-15-45(57)16-12-39)51(65)9-7-5-6-8-10-52(66)64-36-42-32-48(54(68)60-22-20-40-13-17-46(58)18-14-40)50(34-44(42)38-64)56(70)62(25-29-73-3)26-30-74-4/h11-18,31-34H,5-10,19-30,35-38H2,1-4H3,(H,59,67)(H,60,68)
• InChIKey: MXSCENKQRABGII-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 176.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.11
LogP ≤ 5	7.13
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-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The IUPAC name of 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide (CID 10931143) is 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide.

What is the SMILES notation for 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The canonical SMILES for 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is COCCN(CCOC)C(=O)c1cc2c(cc1C(=O)NCCc1ccc(Cl)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCc4ccc(Cl)cc4)c(C(=O)N(CCOC)CCOC)cc3C1)C2.

What is the InChIKey of 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

The InChIKey is MXSCENKQRABGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70Cl2N6O10/c1-71-27-23-61(24-28-72-2)55(69)49-33-43-37-63(35-41(43)31-47(49)53(67)59-21-19-39-11-15-45(57)16-12-39)51(65)9-7-5-6-8-10-52(66)64-36-42-32-48(54(68)60-22-20-40-13-17-46(58)18-14-40)50(34-44(42)38-64)56(70)62(25-29-73-3)26-30-74-4/h11-18,31-34H,5-10,19-30,35-38H2,1-4H3,(H,59,67)(H,60,68).

What are the key properties of 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide?

2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide has a molecular weight of 1058.11 g/mol, XLogP of 7.13, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[5-[bis(2-methoxyethyl)carbamoyl]-6-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-5-N-[2-(4-chlorophenyl)ethyl]-6-N,6-N-bis(2-methoxyethyl)-1,3-dihydroisoindole-5,6-dicarboxamide is sourced from PubChem (CID 10931143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).