[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

C77H93N11O11 — CID 134602953

About [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

[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 (PubChem CID 134602953) has the molecular formula C77H93N11O11 and a molecular weight of 1348.66 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 134602953
• Molecular Formula: C77H93N11O11
• Molecular Weight: 1348.66 g/mol
• Exact Mass: 1347.71
• IUPAC Name: [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
• SMILES: CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2ccc(C(=O)NCCOCCOCCOCCn3cc(CN(CCCCCCN4C(=O)[C@@H]5C6C=CC(C6)[C@@H]5C4=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)nn3)cc2)cc1
• InChI: InChI=1S/C77H93N11O11/c1-7-16-67-79-64-32-29-58(72-80-63-19-12-13-20-65(63)84(72)6)48-66(64)88(67)49-53-21-23-54(24-22-53)61-17-10-11-18-62(61)76(94)99-60-30-27-55(28-31-60)73(91)78-36-41-95-43-45-97-46-44-96-42-39-86-51-59(82-83-86)50-85(69(90)34-33-68(89)81-77(4,5)35-40-98-52(2)3)37-14-8-9-15-38-87-74(92)70-56-25-26-57(47-56)71(70)75(87)93/h10-13,17-32,48,51-52,56-57,70-71H,7-9,14-16,33-47,49-50H2,1-6H3,(H,78,91)(H,81,89)/t56?,57?,70-,71+
• InChIKey: IFPZKORZXNHOTJ-NUVQYPQOSA-N
• XLogP: 10.73
• TPSA: 245.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.66
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)Oc2ccc(C(=O)NCCOCCOCCOCCn3cc(CN(CCCCCCN4C(=O)[C@@H]5C6C=CC(C6)[C@@H]5C4=O)C(=O)CCC(=O)NC(C)(C)CCOC(C)C)nn3)cc2)cc1.

What is the InChIKey of [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?

The InChIKey is IFPZKORZXNHOTJ-NUVQYPQOSA-N. The full InChI is InChI=1S/C77H93N11O11/c1-7-16-67-79-64-32-29-58(72-80-63-19-12-13-20-65(63)84(72)6)48-66(64)88(67)49-53-21-23-54(24-22-53)61-17-10-11-18-62(61)76(94)99-60-30-27-55(28-31-60)73(91)78-36-41-95-43-45-97-46-44-96-42-39-86-51-59(82-83-86)50-85(69(90)34-33-68(89)81-77(4,5)35-40-98-52(2)3)37-14-8-9-15-38-87-74(92)70-56-25-26-57(47-56)71(70)75(87)93/h10-13,17-32,48,51-52,56-57,70-71H,7-9,14-16,33-47,49-50H2,1-6H3,(H,78,91)(H,81,89)/t56?,57?,70-,71+.

What are the key properties of [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?

[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 has a molecular weight of 1348.66 g/mol, XLogP of 10.73, 38 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-[[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 is sourced from PubChem (CID 134602953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).