2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C71H88N10O10 — CID 134602973

IUPAC2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OCCOCCOCCOCCN5C=C(N=N5)CN(CCCCCCN6C(=O)[C@@H]7[C@H](C6=O)C8C9C8C7C=C9)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)C=C(C=C2)C1=NC2=CC=CC=C2N1C
InChIInChI=1S/C71H88N10O10/c1-7-16-60-72-57-28-25-50(67-73-56-19-12-13-20-58(56)77(67)6)43-59(57)81(60)44-48-21-23-49(24-22-48)52-17-10-11-18-53(52)70(86)91-42-41-89-40-39-88-38-37-87-36-34-79-46-51(75-76-79)45-78(62(83)30-29-61(82)74-71(4,5)31-35-90-47(2)3)32-14-8-9-15-33-80-68(84)65-55-27-26-54-63(55)64(54)66(65)69(80)85/h10-13,17-28,43,46-47,54-55,63-66H,7-9,14-16,29-42,44-45H2,1-6H3,(H,74,82)/t54?,55?,63?,64?,65-,66+/m0/s1
InChIKeyBJDJGDLVJGFNLZ-BJQUEFNVSA-N
MW1241.50 g/mol
LogP7.20
Rot. Bonds37

About 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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 134602973) has the molecular formula C71H88N10O10 and a molecular weight of 1241.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID134602973
Molecular FormulaC71H88N10O10
Molecular Weight1241.50 g/mol
Exact Mass1240.67
IUPAC Name2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OCCOCCOCCOCCN5C=C(N=N5)CN(CCCCCCN6C(=O)[C@@H]7[C@H](C6=O)C8C9C8C7C=C9)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)C=C(C=C2)C1=NC2=CC=CC=C2N1C
InChIInChI=1S/C71H88N10O10/c1-7-16-60-72-57-28-25-50(67-73-56-19-12-13-20-58(56)77(67)6)43-59(57)81(60)44-48-21-23-49(24-22-48)52-17-10-11-18-53(52)70(86)91-42-41-89-40-39-88-38-37-87-36-34-79-46-51(75-76-79)45-78(62(83)30-29-61(82)74-71(4,5)31-35-90-47(2)3)32-14-8-9-15-33-80-68(84)65-55-27-26-54-63(55)64(54)66(65)69(80)85/h10-13,17-28,43,46-47,54-55,63-66H,7-9,14-16,29-42,44-45H2,1-6H3,(H,74,82)/t54?,55?,63?,64?,65-,66+/m0/s1
InChIKeyBJDJGDLVJGFNLZ-BJQUEFNVSA-N
XLogP7.20
TPSA216.00 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms91
Complexity2410

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.50
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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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Related Compounds

[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
[4-[2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602953
2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602954
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
2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 134602975
2-[2-[2-[2-[4-[[6-[(2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl-[4-[(4-ethoxy-2-methylbutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 142371528
acetyl acetate;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanamine;[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methanol;N-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]acetamide;2-[[1-[3-[(1-methylimidazol-2-yl)methoxymethyl]phenyl]benzimidazol-5-yl]methyl]indene-1,3-dione
CID 157335969

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 134602973) is 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl 2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OCCOCCOCCOCCN5C=C(N=N5)CN(CCCCCCN6C(=O)[C@@H]7[C@H](C6=O)C8C9C8C7C=C9)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)C=C(C=C2)C1=NC2=CC=CC=C2N1C.
What is the InChIKey of 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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 BJDJGDLVJGFNLZ-BJQUEFNVSA-N. The full InChI is InChI=1S/C71H88N10O10/c1-7-16-60-72-57-28-25-50(67-73-56-19-12-13-20-58(56)77(67)6)43-59(57)81(60)44-48-21-23-49(24-22-48)52-17-10-11-18-53(52)70(86)91-42-41-89-40-39-88-38-37-87-36-34-79-46-51(75-76-79)45-78(62(83)30-29-61(82)74-71(4,5)31-35-90-47(2)3)32-14-8-9-15-33-80-68(84)65-55-27-26-54-63(55)64(54)66(65)69(80)85/h10-13,17-28,43,46-47,54-55,63-66H,7-9,14-16,29-42,44-45H2,1-6H3,(H,74,82)/t54?,55?,63?,64?,65-,66+/m0/s1.
What are the key properties of 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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 1241.50 g/mol, XLogP of 7.20, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[[6-[(1R,8S)-9,11-dioxo-10-azatetracyclo[6.3.0.02,4.03,7]undec-5-en-10-yl]hexyl-[4-[(2-methyl-4-propan-2-yloxybutan-2-yl)amino]-4-oxobutanoyl]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 134602973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).