methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

C82H89Cl2N9O8 — CID 121474113

About methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (PubChem CID 121474113) has the molecular formula C82H89Cl2N9O8 and a molecular weight of 1399.57 g/mol. Its IUPAC name is methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
• PubChem CID: 121474113
• Molecular Formula: C82H89Cl2N9O8
• Molecular Weight: 1399.57 g/mol
• Exact Mass: 1397.62
• IUPAC Name: methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(CCOCCOCCNC(=O)c2ccc(CN(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
• InChI: InChI=1S/C82H89Cl2N9O8/c1-98-78(95)67-26-22-62(23-27-67)55-92(79(96)81(36-8-2-9-37-81)68-28-32-70(83)33-29-68)45-47-100-49-48-99-46-44-89-77(94)66-24-20-63(21-25-66)56-93(80(97)82(38-10-3-11-39-82)69-30-34-71(84)35-31-69)61-101-76-51-64(53-90(57-72-16-4-12-40-85-72)58-73-17-5-13-41-86-73)50-65(52-76)54-91(59-74-18-6-14-42-87-74)60-75-19-7-15-43-88-75/h4-7,12-35,40-43,50-52H,2-3,8-11,36-39,44-49,53-61H2,1H3,(H,89,94)
• InChIKey: RCCSQYYRTZVRKV-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 181.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.57
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (CID 121474113) is methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(CCOCCOCCNC(=O)c2ccc(CN(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)cc2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.

What is the InChIKey of methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?

The InChIKey is RCCSQYYRTZVRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H89Cl2N9O8/c1-98-78(95)67-26-22-62(23-27-67)55-92(79(96)81(36-8-2-9-37-81)68-28-32-70(83)33-29-68)45-47-100-49-48-99-46-44-89-77(94)66-24-20-63(21-25-66)56-93(80(97)82(38-10-3-11-39-82)69-30-34-71(84)35-31-69)61-101-76-51-64(53-90(57-72-16-4-12-40-85-72)58-73-17-5-13-41-86-73)50-65(52-76)54-91(59-74-18-6-14-42-87-74)60-75-19-7-15-43-88-75/h4-7,12-35,40-43,50-52H,2-3,8-11,36-39,44-49,53-61H2,1H3,(H,89,94).

What are the key properties of methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?

methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate has a molecular weight of 1399.57 g/mol, XLogP of 14.73, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 121474113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).