N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide

C53H77N9O8 — CID 86577259

IUPACN-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC(NC(=O)CCCCCCCCCCn1cc(COCCOCCOCCOCCOc2ccc(C(=O)N3CCC3=O)cc2)nn1)c1ccccc1
InChIInChI=1S/C53H77N9O8/c1-40(2)52-57-55-41(3)62(52)47-35-45-20-21-46(36-47)61(45)38-49(42-15-11-10-12-16-42)54-50(63)17-13-8-6-4-5-7-9-14-25-59-37-44(56-58-59)39-69-32-31-67-28-27-66-29-30-68-33-34-70-48-22-18-43(19-23-48)53(65)60-26-24-51(60)64/h10-12,15-16,18-19,22-23,37,40,45-47,49H,4-9,13-14,17,20-21,24-36,38-39H2,1-3H3,(H,54,63)
InChIKeyPGOODQDCBPYQDE-UHFFFAOYSA-N
MW968.25 g/mol
LogP7.56
Rot. Bonds33

About N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide

N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide (PubChem CID 86577259) has the molecular formula C53H77N9O8 and a molecular weight of 968.25 g/mol. Its IUPAC name is N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide.

Molecular Properties

Compound NameN-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide
PubChem CID86577259
Molecular FormulaC53H77N9O8
Molecular Weight968.25 g/mol
Exact Mass967.59
IUPAC NameN-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC(NC(=O)CCCCCCCCCCn1cc(COCCOCCOCCOCCOc2ccc(C(=O)N3CCC3=O)cc2)nn1)c1ccccc1
InChIInChI=1S/C53H77N9O8/c1-40(2)52-57-55-41(3)62(52)47-35-45-20-21-46(36-47)61(45)38-49(42-15-11-10-12-16-42)54-50(63)17-13-8-6-4-5-7-9-14-25-59-37-44(56-58-59)39-69-32-31-67-28-27-66-29-30-68-33-34-70-48-22-18-43(19-23-48)53(65)60-26-24-51(60)64/h10-12,15-16,18-19,22-23,37,40,45-47,49H,4-9,13-14,17,20-21,24-36,38-39H2,1-3H3,(H,54,63)
InChIKeyPGOODQDCBPYQDE-UHFFFAOYSA-N
XLogP7.56
TPSA177.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.25
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide?
The IUPAC name of N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide (CID 86577259) is N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide.
What is the SMILES notation for N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide?
The canonical SMILES for N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC(NC(=O)CCCCCCCCCCn1cc(COCCOCCOCCOCCOc2ccc(C(=O)N3CCC3=O)cc2)nn1)c1ccccc1.
What is the InChIKey of N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide?
The InChIKey is PGOODQDCBPYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H77N9O8/c1-40(2)52-57-55-41(3)62(52)47-35-45-20-21-46(36-47)61(45)38-49(42-15-11-10-12-16-42)54-50(63)17-13-8-6-4-5-7-9-14-25-59-37-44(56-58-59)39-69-32-31-67-28-27-66-29-30-68-33-34-70-48-22-18-43(19-23-48)53(65)60-26-24-51(60)64/h10-12,15-16,18-19,22-23,37,40,45-47,49H,4-9,13-14,17,20-21,24-36,38-39H2,1-3H3,(H,54,63).
What are the key properties of N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide?
N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide has a molecular weight of 968.25 g/mol, XLogP of 7.56, 33 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide is sourced from PubChem (CID 86577259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).