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

C71H90N10O10 — CID 134602955

IUPAC2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCOCCOCCOCCn2cc(CN(CCCCCCN3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn2)cc1
InChIInChI=1S/C71H90N10O10/c1-7-17-62-72-59-29-28-54(67-73-58-20-13-14-21-60(58)77(67)6)45-61(59)81(62)46-50-22-24-51(25-23-50)56-18-11-12-19-57(56)70(86)91-43-42-89-41-40-88-39-38-87-37-35-79-48-55(75-76-79)47-78(64(83)31-30-63(82)74-71(4,5)32-36-90-49(3)8-2)33-15-9-10-16-34-80-68(84)65-52-26-27-53(44-52)66(65)69(80)85/h11-14,18-29,45,48-49,52-53,65-66H,7-10,15-17,30-44,46-47H2,1-6H3,(H,74,82)/t49?,52?,53?,65-,66+
InChIKeySALARKWFXQEHMQ-GXHAZNPASA-N
MW1243.56 g/mol
LogP10.33
Rot. Bonds37

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

2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 134602955) has the molecular formula C71H90N10O10 and a molecular weight of 1243.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID134602955
Molecular FormulaC71H90N10O10
Molecular Weight1243.56 g/mol
Exact Mass1242.68
IUPAC Name2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCOCCOCCOCCn2cc(CN(CCCCCCN3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn2)cc1
InChIInChI=1S/C71H90N10O10/c1-7-17-62-72-59-29-28-54(67-73-58-20-13-14-21-60(58)77(67)6)45-61(59)81(62)46-50-22-24-51(25-23-50)56-18-11-12-19-57(56)70(86)91-43-42-89-41-40-88-39-38-87-37-35-79-48-55(75-76-79)47-78(64(83)31-30-63(82)74-71(4,5)32-36-90-49(3)8-2)33-15-9-10-16-34-80-68(84)65-52-26-27-53(44-52)66(65)69(80)85/h11-14,18-29,45,48-49,52-53,65-66H,7-10,15-17,30-44,46-47H2,1-6H3,(H,74,82)/t49?,52?,53?,65-,66+
InChIKeySALARKWFXQEHMQ-GXHAZNPASA-N
XLogP10.33
TPSA216.36 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.56
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 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 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 134602955) is 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCCOCCOCCOCCn2cc(CN(CCCCCCN3C(=O)[C@@H]4C5C=CC(C5)[C@@H]4C3=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)CC)nn2)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is SALARKWFXQEHMQ-GXHAZNPASA-N. The full InChI is InChI=1S/C71H90N10O10/c1-7-17-62-72-59-29-28-54(67-73-58-20-13-14-21-60(58)77(67)6)45-61(59)81(62)46-50-22-24-51(25-23-50)56-18-11-12-19-57(56)70(86)91-43-42-89-41-40-88-39-38-87-37-35-79-48-55(75-76-79)47-78(64(83)31-30-63(82)74-71(4,5)32-36-90-49(3)8-2)33-15-9-10-16-34-80-68(84)65-52-26-27-53(44-52)66(65)69(80)85/h11-14,18-29,45,48-49,52-53,65-66H,7-10,15-17,30-44,46-47H2,1-6H3,(H,74,82)/t49?,52?,53?,65-,66+.
What are the key properties of 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1243.56 g/mol, XLogP of 10.33, 37 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[[[4-[(4-butan-2-yloxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]-[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 134602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).