benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

C68H72F2N6O10 — CID 10964263

IUPACbenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCCCC(=O)OCc5ccccc5)c(C(=O)NCCc5ccc(F)cc5)cc4C3)C1)C2)OCc1ccccc1
InChIInChI=1S/C68H72F2N6O10/c69-55-24-20-45(21-25-55)28-32-73-65(81)59-37-53-41-75(39-51(53)35-57(59)63(79)71-30-9-7-18-61(77)85-43-47-12-3-1-4-13-47)67(83)49-16-11-17-50(34-49)68(84)76-40-52-36-58(64(80)72-31-10-8-19-62(78)86-44-48-14-5-2-6-15-48)60(38-54(52)42-76)66(82)74-33-29-46-22-26-56(70)27-23-46/h1-6,12-15,20-27,35-38,49-50H,7-11,16-19,28-34,39-44H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t49-,50+
InChIKeyVGEIQKBHNOGLRS-DKSDCYBHSA-N
MW1171.35 g/mol
LogP9.39
Rot. Bonds26

About benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 10964263) has the molecular formula C68H72F2N6O10 and a molecular weight of 1171.35 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
PubChem CID10964263
Molecular FormulaC68H72F2N6O10
Molecular Weight1171.35 g/mol
Exact Mass1170.53
IUPAC Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCCCC(=O)OCc5ccccc5)c(C(=O)NCCc5ccc(F)cc5)cc4C3)C1)C2)OCc1ccccc1
InChIInChI=1S/C68H72F2N6O10/c69-55-24-20-45(21-25-55)28-32-73-65(81)59-37-53-41-75(39-51(53)35-57(59)63(79)71-30-9-7-18-61(77)85-43-47-12-3-1-4-13-47)67(83)49-16-11-17-50(34-49)68(84)76-40-52-36-58(64(80)72-31-10-8-19-62(78)86-44-48-14-5-2-6-15-48)60(38-54(52)42-76)66(82)74-33-29-46-22-26-56(70)27-23-46/h1-6,12-15,20-27,35-38,49-50H,7-11,16-19,28-34,39-44H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t49-,50+
InChIKeyVGEIQKBHNOGLRS-DKSDCYBHSA-N
XLogP9.39
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.35
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-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-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 10964263) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCC[C@H](C(=O)N3Cc4cc(C(=O)NCCCCC(=O)OCc5ccccc5)c(C(=O)NCCc5ccc(F)cc5)cc4C3)C1)C2)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The InChIKey is VGEIQKBHNOGLRS-DKSDCYBHSA-N. The full InChI is InChI=1S/C68H72F2N6O10/c69-55-24-20-45(21-25-55)28-32-73-65(81)59-37-53-41-75(39-51(53)35-57(59)63(79)71-30-9-7-18-61(77)85-43-47-12-3-1-4-13-47)67(83)49-16-11-17-50(34-49)68(84)76-40-52-36-58(64(80)72-31-10-8-19-62(78)86-44-48-14-5-2-6-15-48)60(38-54(52)42-76)66(82)74-33-29-46-22-26-56(70)27-23-46/h1-6,12-15,20-27,35-38,49-50H,7-11,16-19,28-34,39-44H2,(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t49-,50+.
What are the key properties of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1171.35 g/mol, XLogP of 9.39, 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-[(1R,3S)-3-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 10964263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).