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

C69H86N10O10 — CID 142371528

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-[(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
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)CCOCC)nn2)cc1
InChIInChI=1S/C69H86N10O10/c1-6-16-60-70-57-28-27-52(65-71-56-19-12-13-20-58(56)75(65)5)44-59(57)79(60)45-48-21-23-49(24-22-48)54-17-10-11-18-55(54)68(84)89-42-41-88-40-39-87-38-37-86-36-34-77-47-53(73-74-77)46-76(62(81)30-29-61(80)72-69(3,4)31-35-85-7-2)32-14-8-9-15-33-78-66(82)63-50-25-26-51(43-50)64(63)67(78)83/h10-13,17-28,44,47,50-51,63-64H,6-9,14-16,29-43,45-46H2,1-5H3,(H,72,80)/t50?,51?,63-,64+
InChIKeyNUBBBALGYUBFSH-XNQIMTCBSA-N
MW1215.51 g/mol
LogP9.55
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-[(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

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 (PubChem CID 142371528) has the molecular formula C69H86N10O10 and a molecular weight of 1215.51 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-[(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.

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-[(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
PubChem CID142371528
Molecular FormulaC69H86N10O10
Molecular Weight1215.51 g/mol
Exact Mass1214.65
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-[(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
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)CCOCC)nn2)cc1
InChIInChI=1S/C69H86N10O10/c1-6-16-60-70-57-28-27-52(65-71-56-19-12-13-20-58(56)75(65)5)44-59(57)79(60)45-48-21-23-49(24-22-48)54-17-10-11-18-55(54)68(84)89-42-41-88-40-39-87-38-37-86-36-34-77-47-53(73-74-77)46-76(62(81)30-29-61(80)72-69(3,4)31-35-85-7-2)32-14-8-9-15-33-78-66(82)63-50-25-26-51(43-50)64(63)67(78)83/h10-13,17-28,44,47,50-51,63-64H,6-9,14-16,29-43,45-46H2,1-5H3,(H,72,80)/t50?,51?,63-,64+
InChIKeyNUBBBALGYUBFSH-XNQIMTCBSA-N
XLogP9.55
TPSA216.36 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.51
LogP ≤ 59.55
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-[(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 with MolForge

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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-[(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?
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-[(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) 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-[(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.
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-[(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?
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-[(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 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)CCOCC)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-[(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?
The InChIKey is NUBBBALGYUBFSH-XNQIMTCBSA-N. The full InChI is InChI=1S/C69H86N10O10/c1-6-16-60-70-57-28-27-52(65-71-56-19-12-13-20-58(56)75(65)5)44-59(57)79(60)45-48-21-23-49(24-22-48)54-17-10-11-18-55(54)68(84)89-42-41-88-40-39-87-38-37-86-36-34-77-47-53(73-74-77)46-76(62(81)30-29-61(80)72-69(3,4)31-35-85-7-2)32-14-8-9-15-33-78-66(82)63-50-25-26-51(43-50)64(63)67(78)83/h10-13,17-28,44,47,50-51,63-64H,6-9,14-16,29-43,45-46H2,1-5H3,(H,72,80)/t50?,51?,63-,64+.
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-[(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?
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 has a molecular weight of 1215.51 g/mol, XLogP of 9.55, 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-[(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 is sourced from PubChem (CID 142371528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).