benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

C70H78F2N6O10 — CID 10909363

About benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 10909363) has the molecular formula C70H78F2N6O10 and a molecular weight of 1201.42 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• PubChem CID: 10909363
• Molecular Formula: C70H78F2N6O10
• Molecular Weight: 1201.42 g/mol
• Exact Mass: 1200.57
• IUPAC Name: benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
• SMILES: O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
• InChI: InChI=1S/C70H78F2N6O10/c71-57-29-25-49(26-30-57)33-37-75-69(85)61-41-55-45-77(43-53(55)39-59(61)67(83)73-35-15-13-23-65(81)87-47-51-17-7-5-8-18-51)63(79)21-11-3-1-2-4-12-22-64(80)78-44-54-40-60(68(84)74-36-16-14-24-66(82)88-48-52-19-9-6-10-20-52)62(42-56(54)46-78)70(86)76-38-34-50-27-31-58(72)32-28-50/h5-10,17-20,25-32,39-42H,1-4,11-16,21-24,33-38,43-48H2,(H,73,83)(H,74,84)(H,75,85)(H,76,86)
• InChIKey: PHUITGSLNLSDFL-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.42
LogP ≤ 5	10.70
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-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 10909363) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

What is the SMILES notation for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The canonical SMILES for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCCCC(=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-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

The InChIKey is PHUITGSLNLSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78F2N6O10/c71-57-29-25-49(26-30-57)33-37-75-69(85)61-41-55-45-77(43-53(55)39-59(61)67(83)73-35-15-13-23-65(81)87-47-51-17-7-5-8-18-51)63(79)21-11-3-1-2-4-12-22-64(80)78-44-54-40-60(68(84)74-36-16-14-24-66(82)88-48-52-19-9-6-10-20-52)62(42-56(54)46-78)70(86)76-38-34-50-27-31-58(72)32-28-50/h5-10,17-20,25-32,39-42H,1-4,11-16,21-24,33-38,43-48H2,(H,73,83)(H,74,84)(H,75,85)(H,76,86).

What are the key properties of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1201.42 g/mol, XLogP of 10.70, 33 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-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 10909363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).