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

C66H70F2N6O10 — CID 10942188

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

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 10942188) has the molecular formula C66H70F2N6O10 and a molecular weight of 1145.31 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• PubChem CID: 10942188
• Molecular Formula: C66H70F2N6O10
• Molecular Weight: 1145.31 g/mol
• Exact Mass: 1144.51
• IUPAC Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• SMILES: O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
• InChI: InChI=1S/C66H70F2N6O10/c67-53-25-21-45(22-26-53)29-33-71-65(81)57-37-51-41-73(39-49(51)35-55(57)63(79)69-31-11-9-19-61(77)83-43-47-13-3-1-4-14-47)59(75)17-7-8-18-60(76)74-40-50-36-56(64(80)70-32-12-10-20-62(78)84-44-48-15-5-2-6-16-48)58(38-52(50)42-74)66(82)72-34-30-46-23-27-54(68)28-24-46/h1-6,13-16,21-28,35-38H,7-12,17-20,29-34,39-44H2,(H,69,79)(H,70,80)(H,71,81)(H,72,82)
• InChIKey: UQYIGQXMKRHIFP-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.31
LogP ≤ 5	9.14
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-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 10942188) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

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

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

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

The InChIKey is UQYIGQXMKRHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70F2N6O10/c67-53-25-21-45(22-26-53)29-33-71-65(81)57-37-51-41-73(39-49(51)35-55(57)63(79)69-31-11-9-19-61(77)83-43-47-13-3-1-4-14-47)59(75)17-7-8-18-60(76)74-40-50-36-56(64(80)70-32-12-10-20-62(78)84-44-48-15-5-2-6-16-48)58(38-52(50)42-74)66(82)72-34-30-46-23-27-54(68)28-24-46/h1-6,13-16,21-28,35-38H,7-12,17-20,29-34,39-44H2,(H,69,79)(H,70,80)(H,71,81)(H,72,82).

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

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1145.31 g/mol, XLogP of 9.14, 29 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-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 10942188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).