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

C63H64F2N6O10 — CID 10920262

IUPACbenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
InChIInChI=1S/C63H64F2N6O10/c64-50-21-17-42(18-22-50)25-29-68-62(78)54-33-48-38-70(36-46(48)31-52(54)60(76)66-27-9-7-15-58(74)80-40-44-11-3-1-4-12-44)56(72)35-57(73)71-37-47-32-53(61(77)67-28-10-8-16-59(75)81-41-45-13-5-2-6-14-45)55(34-49(47)39-71)63(79)69-30-26-43-19-23-51(65)24-20-43/h1-6,11-14,17-24,31-34H,7-10,15-16,25-30,35-41H2,(H,66,76)(H,67,77)(H,68,78)(H,69,79)
InChIKeyAGSGHWSQONKGNA-UHFFFAOYSA-N
MW1103.23 g/mol
LogP7.97
Rot. Bonds26

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

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 10920262) has the molecular formula C63H64F2N6O10 and a molecular weight of 1103.23 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
PubChem CID10920262
Molecular FormulaC63H64F2N6O10
Molecular Weight1103.23 g/mol
Exact Mass1102.47
IUPAC Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
InChIInChI=1S/C63H64F2N6O10/c64-50-21-17-42(18-22-50)25-29-68-62(78)54-33-48-38-70(36-46(48)31-52(54)60(76)66-27-9-7-15-58(74)80-40-44-11-3-1-4-12-44)56(72)35-57(73)71-37-47-32-53(61(77)67-28-10-8-16-59(75)81-41-45-13-5-2-6-14-45)55(34-49(47)39-71)63(79)69-30-26-43-19-23-51(65)24-20-43/h1-6,11-14,17-24,31-34H,7-10,15-16,25-30,35-41H2,(H,66,76)(H,67,77)(H,68,78)(H,69,79)
InChIKeyAGSGHWSQONKGNA-UHFFFAOYSA-N
XLogP7.97
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.23
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 10920262) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CC(=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-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The InChIKey is AGSGHWSQONKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64F2N6O10/c64-50-21-17-42(18-22-50)25-29-68-62(78)54-33-48-38-70(36-46(48)31-52(54)60(76)66-27-9-7-15-58(74)80-40-44-11-3-1-4-12-44)56(72)35-57(73)71-37-47-32-53(61(77)67-28-10-8-16-59(75)81-41-45-13-5-2-6-14-45)55(34-49(47)39-71)63(79)69-30-26-43-19-23-51(65)24-20-43/h1-6,11-14,17-24,31-34H,7-10,15-16,25-30,35-41H2,(H,66,76)(H,67,77)(H,68,78)(H,69,79).
What are the key properties of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1103.23 g/mol, XLogP of 7.97, 26 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-[3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-3-oxopropanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 10920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).