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

C70H88N10O10 — CID 134602954

IUPAC2-[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
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)C)nn2)cc1
InChIInChI=1S/C70H88N10O10/c1-7-16-61-71-58-28-27-53(66-72-57-19-12-13-20-59(57)76(66)6)44-60(58)80(61)45-49-21-23-50(24-22-49)55-17-10-11-18-56(55)69(85)90-42-41-88-40-39-87-38-37-86-36-34-78-47-54(74-75-78)46-77(63(82)30-29-62(81)73-70(4,5)31-35-89-48(2)3)32-14-8-9-15-33-79-67(83)64-51-25-26-52(43-51)65(64)68(79)84/h10-13,17-28,44,47-48,51-52,64-65H,7-9,14-16,29-43,45-46H2,1-6H3,(H,73,81)/t51?,52?,64-,65+
InChIKeyVWNJIVJTMPYPTQ-OLJUFMBKSA-N
MW1229.53 g/mol
LogP9.94
Rot. Bonds36

About 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

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 (PubChem CID 134602954) has the molecular formula C70H88N10O10 and a molecular weight of 1229.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134602954
Molecular FormulaC70H88N10O10
Molecular Weight1229.53 g/mol
Exact Mass1228.67
IUPAC Name2-[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
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)C)nn2)cc1
InChIInChI=1S/C70H88N10O10/c1-7-16-61-71-58-28-27-53(66-72-57-19-12-13-20-59(57)76(66)6)44-60(58)80(61)45-49-21-23-50(24-22-49)55-17-10-11-18-56(55)69(85)90-42-41-88-40-39-87-38-37-86-36-34-78-47-54(74-75-78)46-77(63(82)30-29-62(81)73-70(4,5)31-35-89-48(2)3)32-14-8-9-15-33-79-67(83)64-51-25-26-52(43-51)65(64)68(79)84/h10-13,17-28,44,47-48,51-52,64-65H,7-9,14-16,29-43,45-46H2,1-6H3,(H,73,81)/t51?,52?,64-,65+
InChIKeyVWNJIVJTMPYPTQ-OLJUFMBKSA-N
XLogP9.94
TPSA216.36 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.53
LogP ≤ 59.94
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-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is VWNJIVJTMPYPTQ-OLJUFMBKSA-N. The full InChI is InChI=1S/C70H88N10O10/c1-7-16-61-71-58-28-27-53(66-72-57-19-12-13-20-59(57)76(66)6)44-60(58)80(61)45-49-21-23-50(24-22-49)55-17-10-11-18-56(55)69(85)90-42-41-88-40-39-87-38-37-86-36-34-78-47-54(74-75-78)46-77(63(82)30-29-62(81)73-70(4,5)31-35-89-48(2)3)32-14-8-9-15-33-79-67(83)64-51-25-26-52(43-51)65(64)68(79)84/h10-13,17-28,44,47-48,51-52,64-65H,7-9,14-16,29-43,45-46H2,1-6H3,(H,73,81)/t51?,52?,64-,65+.
What are the key properties of 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?
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 has a molecular weight of 1229.53 g/mol, XLogP of 9.94, 36 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-[[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 is sourced from PubChem (CID 134602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).