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

C64H66F2N6O10 — CID 11073201

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

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 11073201) has the molecular formula C64H66F2N6O10 and a molecular weight of 1117.26 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• PubChem CID: 11073201
• Molecular Formula: C64H66F2N6O10
• Molecular Weight: 1117.26 g/mol
• Exact Mass: 1116.48
• IUPAC Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• SMILES: O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
• InChI: InChI=1S/C64H66F2N6O10/c65-51-21-17-43(18-22-51)27-31-69-63(79)55-35-49-39-71(37-47(49)33-53(55)61(77)67-29-9-7-15-59(75)81-41-45-11-3-1-4-12-45)57(73)25-26-58(74)72-38-48-34-54(62(78)68-30-10-8-16-60(76)82-42-46-13-5-2-6-14-46)56(36-50(48)40-72)64(80)70-32-28-44-19-23-52(66)24-20-44/h1-6,11-14,17-24,33-36H,7-10,15-16,25-32,37-42H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)
• InChIKey: ZNNGONQJZRFODP-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.26
LogP ≤ 5	8.36
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-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 11073201) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

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

The canonical SMILES for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCC(=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-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The InChIKey is ZNNGONQJZRFODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66F2N6O10/c65-51-21-17-43(18-22-51)27-31-69-63(79)55-35-49-39-71(37-47(49)33-53(55)61(77)67-29-9-7-15-59(75)81-41-45-11-3-1-4-12-45)57(73)25-26-58(74)72-38-48-34-54(62(78)68-30-10-8-16-60(76)82-42-46-13-5-2-6-14-46)56(36-50(48)40-72)64(80)70-32-28-44-19-23-52(66)24-20-44/h1-6,11-14,17-24,33-36H,7-10,15-16,25-32,37-42H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80).

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

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1117.26 g/mol, XLogP of 8.36, 27 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-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 11073201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).