tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

C47H64Cl2N4O11 — CID 174777925

IUPACtert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCN(CCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C47H64Cl2N4O11/c1-47(2,3)64-45(55)10-7-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-51(4)44(54)14-11-35-32-39(49)43(33-38(35)48)63-42-15-16-50-34-37(42)46(56)53-18-17-52(36-12-13-36)40-8-5-6-9-41(40)53/h5-6,8-9,15-16,32-34,36H,7,10-14,17-31H2,1-4H3
InChIKeySDANYAONZMJADB-UHFFFAOYSA-N
MW931.95 g/mol
LogP7.42
Rot. Bonds29

About tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 174777925) has the molecular formula C47H64Cl2N4O11 and a molecular weight of 931.95 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
PubChem CID174777925
Molecular FormulaC47H64Cl2N4O11
Molecular Weight931.95 g/mol
Exact Mass930.39
IUPAC Nametert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCN(CCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C47H64Cl2N4O11/c1-47(2,3)64-45(55)10-7-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-51(4)44(54)14-11-35-32-39(49)43(33-38(35)48)63-42-15-16-50-34-37(42)46(56)53-18-17-52(36-12-13-36)40-8-5-6-9-41(40)53/h5-6,8-9,15-16,32-34,36H,7,10-14,17-31H2,1-4H3
InChIKeySDANYAONZMJADB-UHFFFAOYSA-N
XLogP7.42
TPSA147.66 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.95
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 174777925) is tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is CN(CCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is SDANYAONZMJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64Cl2N4O11/c1-47(2,3)64-45(55)10-7-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-51(4)44(54)14-11-35-32-39(49)43(33-38(35)48)63-42-15-16-50-34-37(42)46(56)53-18-17-52(36-12-13-36)40-8-5-6-9-41(40)53/h5-6,8-9,15-16,32-34,36H,7,10-14,17-31H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 931.95 g/mol, XLogP of 7.42, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2-[2-[2-[2-[3-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]phenyl]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 174777925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).