[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C78H93F2N11O11 — CID 134602989

IUPAC[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cc(F)c(C(=O)NCCOCCOCCOCCn3cc(CN(CCCCCCN4C(=O)[C@@H]5C6C=CC(C6)[C@@H]5C4=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn3)c(F)c2)cc1
InChIInChI=1S/C78H93F2N11O11/c1-7-17-67-82-64-29-28-56(73-83-63-20-13-14-21-65(63)87(73)6)45-66(64)91(67)48-52-22-24-53(25-23-52)59-18-11-12-19-60(59)77(97)102-58-46-61(79)72(62(80)47-58)74(94)81-33-38-98-40-42-100-43-41-99-39-36-89-50-57(85-86-89)49-88(69(93)31-30-68(92)84-78(4,5)32-37-101-51(3)8-2)34-15-9-10-16-35-90-75(95)70-54-26-27-55(44-54)71(70)76(90)96/h11-14,18-29,45-47,50-51,54-55,70-71H,7-10,15-17,30-44,48-49H2,1-6H3,(H,81,94)(H,84,92)/t51?,54?,55?,70-,71+
InChIKeyFQWCFXPSCCOREQ-WBUWYJOUSA-N
MW1398.66 g/mol
LogP11.40
Rot. Bonds39

About [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 134602989) has the molecular formula C78H93F2N11O11 and a molecular weight of 1398.66 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID134602989
Molecular FormulaC78H93F2N11O11
Molecular Weight1398.66 g/mol
Exact Mass1397.70
IUPAC Name[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cc(F)c(C(=O)NCCOCCOCCOCCn3cc(CN(CCCCCCN4C(=O)[C@@H]5C6C=CC(C6)[C@@H]5C4=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn3)c(F)c2)cc1
InChIInChI=1S/C78H93F2N11O11/c1-7-17-67-82-64-29-28-56(73-83-63-20-13-14-21-65(63)87(73)6)45-66(64)91(67)48-52-22-24-53(25-23-52)59-18-11-12-19-60(59)77(97)102-58-46-61(79)72(62(80)47-58)74(94)81-33-38-98-40-42-100-43-41-99-39-36-89-50-57(85-86-89)49-88(69(93)31-30-68(92)84-78(4,5)32-37-101-51(3)8-2)34-15-9-10-16-35-90-75(95)70-54-26-27-55(44-54)71(70)76(90)96/h11-14,18-29,45-47,50-51,54-55,70-71H,7-10,15-17,30-44,48-49H2,1-6H3,(H,81,94)(H,84,92)/t51?,54?,55?,70-,71+
InChIKeyFQWCFXPSCCOREQ-WBUWYJOUSA-N
XLogP11.40
TPSA245.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.66
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 134602989) is [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2cc(F)c(C(=O)NCCOCCOCCOCCn3cc(CN(CCCCCCN4C(=O)[C@@H]5C6C=CC(C6)[C@@H]5C4=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn3)c(F)c2)cc1.
What is the InChIKey of [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is FQWCFXPSCCOREQ-WBUWYJOUSA-N. The full InChI is InChI=1S/C78H93F2N11O11/c1-7-17-67-82-64-29-28-56(73-83-63-20-13-14-21-65(63)87(73)6)45-66(64)91(67)48-52-22-24-53(25-23-52)59-18-11-12-19-60(59)77(97)102-58-46-61(79)72(62(80)47-58)74(94)81-33-38-98-40-42-100-43-41-99-39-36-89-50-57(85-86-89)49-88(69(93)31-30-68(92)84-78(4,5)32-37-101-51(3)8-2)34-15-9-10-16-35-90-75(95)70-54-26-27-55(44-54)71(70)76(90)96/h11-14,18-29,45-47,50-51,54-55,70-71H,7-10,15-17,30-44,48-49H2,1-6H3,(H,81,94)(H,84,92)/t51?,54?,55?,70-,71+.
What are the key properties of [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
[4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1398.66 g/mol, XLogP of 11.40, 39 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-3,5-difluorophenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 134602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).