[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate

C65H88Cl3N5O6S — CID 20556956

About [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate (PubChem CID 20556956) has the molecular formula C65H88Cl3N5O6S and a molecular weight of 1173.87 g/mol. Its IUPAC name is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate.

Molecular Properties

• Compound Name: [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate
• PubChem CID: 20556956
• Molecular Formula: C65H88Cl3N5O6S
• Molecular Weight: 1173.87 g/mol
• Exact Mass: 1171.55
• IUPAC Name: [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate
• SMILES: CCCCCCCCCCCCCCNC(=O)c1ccc(Sc2c(NC(=O)c3cccc(NC(=O)C(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCCCCCC)cc1
• InChI: InChI=1S/C65H88Cl3N5O6S/c1-10-15-17-19-20-21-22-23-24-25-27-29-40-69-60(75)45-34-37-50(38-35-45)80-58-59(72-73(57-52(67)43-48(66)44-53(57)68)63(58)79-56(74)33-28-26-18-16-11-2)71-61(76)46-31-30-32-49(41-46)70-62(77)54(12-3)78-55-39-36-47(64(6,7)13-4)42-51(55)65(8,9)14-5/h30-32,34-39,41-44,54H,10-29,33,40H2,1-9H3,(H,69,75)(H,70,77)(H,71,72,76)
• InChIKey: BPXHXSBHAKDCKW-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.87
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate?

The IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate (CID 20556956) is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate.

What is the SMILES notation for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate?

The canonical SMILES for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate is CCCCCCCCCCCCCCNC(=O)c1ccc(Sc2c(NC(=O)c3cccc(NC(=O)C(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2OC(=O)CCCCCCC)cc1.

What is the InChIKey of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate?

The InChIKey is BPXHXSBHAKDCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H88Cl3N5O6S/c1-10-15-17-19-20-21-22-23-24-25-27-29-40-69-60(75)45-34-37-50(38-35-45)80-58-59(72-73(57-52(67)43-48(66)44-53(57)68)63(58)79-56(74)33-28-26-18-16-11-2)71-61(76)46-31-30-32-49(41-46)70-62(77)54(12-3)78-55-39-36-47(64(6,7)13-4)42-51(55)65(8,9)14-5/h30-32,34-39,41-44,54H,10-29,33,40H2,1-9H3,(H,69,75)(H,70,77)(H,71,72,76).

What are the key properties of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate?

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate has a molecular weight of 1173.87 g/mol, XLogP of 19.10, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-[4-(tetradecylcarbamoyl)phenyl]sulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] octanoate is sourced from PubChem (CID 20556956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).