tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate

C46H56F3N5O8 — CID 66586842

IUPACtert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C46H56F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57)
InChIKeyYDWJJZSTRRVENR-UHFFFAOYSA-N
MW863.97 g/mol
LogP7.65
Rot. Bonds22

About tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 66586842) has the molecular formula C46H56F3N5O8 and a molecular weight of 863.97 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID66586842
Molecular FormulaC46H56F3N5O8
Molecular Weight863.97 g/mol
Exact Mass863.41
IUPAC Nametert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C46H56F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57)
InChIKeyYDWJJZSTRRVENR-UHFFFAOYSA-N
XLogP7.65
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.97
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 66586842) is tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is YDWJJZSTRRVENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F3N5O8/c1-7-54(8-2)37-15-16-39(38(30-37)40-29-34(17-19-50-40)42(56)51-31-32-11-9-14-36(27-32)46(47,48)49)52-43(57)33-12-10-13-35(28-33)44(58)53(6)20-22-60-24-26-61-25-23-59-21-18-41(55)62-45(3,4)5/h9-17,19,27-30H,7-8,18,20-26,31H2,1-6H3,(H,51,56)(H,52,57).
What are the key properties of tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 863.97 g/mol, XLogP of 7.65, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 66586842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).