benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

C68H74F2N6O10 — CID 11018674

IUPACbenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
InChIInChI=1S/C68H74F2N6O10/c69-55-27-23-47(24-28-55)31-35-73-67(83)59-39-53-43-75(41-51(53)37-57(59)65(81)71-33-13-11-21-63(79)85-45-49-15-5-3-6-16-49)61(77)19-9-1-2-10-20-62(78)76-42-52-38-58(66(82)72-34-14-12-22-64(80)86-46-50-17-7-4-8-18-50)60(40-54(52)44-76)68(84)74-36-32-48-25-29-56(70)30-26-48/h3-8,15-18,23-30,37-40H,1-2,9-14,19-22,31-36,41-46H2,(H,71,81)(H,72,82)(H,73,83)(H,74,84)
InChIKeySCMBZBLWXDYHJH-UHFFFAOYSA-N
MW1173.37 g/mol
LogP9.92
Rot. Bonds31

About benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate

benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (PubChem CID 11018674) has the molecular formula C68H74F2N6O10 and a molecular weight of 1173.37 g/mol. Its IUPAC name is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
PubChem CID11018674
Molecular FormulaC68H74F2N6O10
Molecular Weight1173.37 g/mol
Exact Mass1172.54
IUPAC Namebenzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
SMILESO=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCC(=O)N1Cc3cc(C(=O)NCCCCC(=O)OCc4ccccc4)c(C(=O)NCCc4ccc(F)cc4)cc3C1)C2)OCc1ccccc1
InChIInChI=1S/C68H74F2N6O10/c69-55-27-23-47(24-28-55)31-35-73-67(83)59-39-53-43-75(41-51(53)37-57(59)65(81)71-33-13-11-21-63(79)85-45-49-15-5-3-6-16-49)61(77)19-9-1-2-10-20-62(78)76-42-52-38-58(66(82)72-34-14-12-22-64(80)86-46-50-17-7-4-8-18-50)60(40-54(52)44-76)68(84)74-36-32-48-25-29-56(70)30-26-48/h3-8,15-18,23-30,37-40H,1-2,9-14,19-22,31-36,41-46H2,(H,71,81)(H,72,82)(H,73,83)(H,74,84)
InChIKeySCMBZBLWXDYHJH-UHFFFAOYSA-N
XLogP9.92
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.37
LogP ≤ 59.92
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-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate with MolForge

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Related Compounds

(+-)-12-(2,4-difluorophenyl)-N-[(6-fluoro-4-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131786
(+-)-12-(2.4-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131791
(+-)-N-{[4-(aminomethyl)-2,6-dimethylphenyl]-methyl}-12-(2,4-difluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131837
(+-)-N-{[4-(aminomethyl) phenyl]methyl}-12-(4-fluorophenyl)-15-oxatetracyclo-[6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide and (+-)-N-{[4-(aminomethyl)phenyl]methyl}-11-(4-fluorophenyl)-15-oxatetracyclo-[6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131657
(+-)-12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetra-cyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 135215170
methyl 4-[2-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
CID 171350738
(+-)-{2-[12-(4-fluorophenyl)-15-oxatetracyclo-[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-4-carbonyl]-2,3-dihydro-1H-isoindol-5-yl}methanamine and (+-)-{2-[11-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carbonyl]-2,3-dihydro-1H-isoindol-5-yl}methanamine
CID 124131675
(+-)-12-(2,3-difluorophenyl)-N-[(6-fluoro-4-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131774
(+-)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-12-(2-fluoro-6-methylphenyl)-15-oxatetracyclo[6.6.1.02,7.09,14] pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131814
(1R,8S)-N-[(3-carbamoylphenyl methyl]-12-(2,4-difluorophenyl)-15-oxatetracyclo [6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124131971
1-[3-(dimethylamino)propyl]-N-[4-[[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonyl]amino]butyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 9918409
(9bS)-8-[2-(4-fluorophenyl)ethyl]-5-oxo-6-(4-phenylmethoxycarbonylphenyl)-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindole-7-carboxylic acid
CID 18441986

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate (CID 11018674) is benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is O=C(CCCCNC(=O)c1cc2c(cc1C(=O)NCCc1ccc(F)cc1)CN(C(=O)CCCCCCC(=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-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
The InChIKey is SCMBZBLWXDYHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74F2N6O10/c69-55-27-23-47(24-28-55)31-35-73-67(83)59-39-53-43-75(41-51(53)37-57(59)65(81)71-33-13-11-21-63(79)85-45-49-15-5-3-6-16-49)61(77)19-9-1-2-10-20-62(78)76-42-52-38-58(66(82)72-34-14-12-22-64(80)86-46-50-17-7-4-8-18-50)60(40-54(52)44-76)68(84)74-36-32-48-25-29-56(70)30-26-48/h3-8,15-18,23-30,37-40H,1-2,9-14,19-22,31-36,41-46H2,(H,71,81)(H,72,82)(H,73,83)(H,74,84).
What are the key properties of benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate?
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate has a molecular weight of 1173.37 g/mol, XLogP of 9.92, 31 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-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 11018674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).