benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

C68H74Cl2N6O10 — CID 11126066

About benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 11126066) has the molecular formula C68H74Cl2N6O10 and a molecular weight of 1206.28 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• PubChem CID: 11126066
• Molecular Formula: C68H74Cl2N6O10
• Molecular Weight: 1206.28 g/mol
• Exact Mass: 1204.48
• IUPAC Name: benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• SMILES: O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(Cl)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(Cl)cc4)cc3C1)C2)OCc1ccccc1
• InChI: InChI=1S/C68H74Cl2N6O10/c69-55-27-23-47(24-28-55)31-35-73-67(83)59-39-53-43-75(41-51(53)37-57(59)65(81)71-33-13-11-21-63(79)85-45-49-15-5-3-6-16-49)61(77)19-9-1-2-10-20-62(78)76-42-52-38-58(66(82)72-34-14-12-22-64(80)86-46-50-17-7-4-8-18-50)60(40-54(52)44-76)68(84)74-36-32-48-25-29-56(70)30-26-48/h3-8,15-18,23-30,37-40H,1-2,9-14,19-22,31-36,41-46H2,(H,71,81)(H,72,82)(H,73,83)(H,74,84)
• InChIKey: JOSDYJJBQDKJAJ-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.28
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
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 benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The IUPAC name of benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 11126066) is benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

What is the SMILES notation for benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The canonical SMILES for benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(Cl)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(Cl)cc4)cc3C1)C2)OCc1ccccc1.

What is the InChIKey of benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The InChIKey is JOSDYJJBQDKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74Cl2N6O10/c69-55-27-23-47(24-28-55)31-35-73-67(83)59-39-53-43-75(41-51(53)37-57(59)65(81)71-33-13-11-21-63(79)85-45-49-15-5-3-6-16-49)61(77)19-9-1-2-10-20-62(78)76-42-52-38-58(66(82)72-34-14-12-22-64(80)86-46-50-17-7-4-8-18-50)60(40-54(52)44-76)68(84)74-36-32-48-25-29-56(70)30-26-48/h3-8,15-18,23-30,37-40H,1-2,9-14,19-22,31-36,41-46H2,(H,71,81)(H,72,82)(H,73,83)(H,74,84).

What are the key properties of benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1206.28 g/mol, XLogP of 10.95, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[6-[2-(4-chlorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 11126066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).