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]benzoic acid

C81H87Cl2N9O8 — CID 121474115

About 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]benzoic acid

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]benzoic acid (PubChem CID 121474115) has the molecular formula C81H87Cl2N9O8 and a molecular weight of 1385.55 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 121474115
• Molecular Formula: C81H87Cl2N9O8
• Molecular Weight: 1385.55 g/mol
• Exact Mass: 1383.61
• IUPAC Name: 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]benzoic acid
• SMILES: O=C(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/C81H87Cl2N9O8/c82-69-31-27-67(28-32-69)80(35-7-1-8-36-80)78(96)91(54-61-21-25-66(26-22-61)77(94)95)44-46-99-48-47-98-45-43-88-76(93)65-23-19-62(20-24-65)55-92(79(97)81(37-9-2-10-38-81)68-29-33-70(83)34-30-68)60-100-75-50-63(52-89(56-71-15-3-11-39-84-71)57-72-16-4-12-40-85-72)49-64(51-75)53-90(58-73-17-5-13-41-86-73)59-74-18-6-14-42-87-74/h3-6,11-34,39-42,49-51H,1-2,7-10,35-38,43-48,52-60H2,(H,88,93)(H,94,95)
• InChIKey: SPFSBMKZWGIZFD-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 192.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.55
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 121474115) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is O=C(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 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]benzoic acid?

The InChIKey is SPFSBMKZWGIZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H87Cl2N9O8/c82-69-31-27-67(28-32-69)80(35-7-1-8-36-80)78(96)91(54-61-21-25-66(26-22-61)77(94)95)44-46-99-48-47-98-45-43-88-76(93)65-23-19-62(20-24-65)55-92(79(97)81(37-9-2-10-38-81)68-29-33-70(83)34-30-68)60-100-75-50-63(52-89(56-71-15-3-11-39-84-71)57-72-16-4-12-40-85-72)49-64(51-75)53-90(58-73-17-5-13-41-86-73)59-74-18-6-14-42-87-74/h3-6,11-34,39-42,49-51H,1-2,7-10,35-38,43-48,52-60H2,(H,88,93)(H,94,95).

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 1385.55 g/mol, XLogP of 14.64, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 121474115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).