tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C76H76F6N6O12S2 — CID 158254839

IUPACtert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H42F3N3O6S.C36H34F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43;37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49);1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44)
InChIKeyGHDRIQAFHGAWGX-UHFFFAOYSA-N
MW1443.60 g/mol
LogP15.69
Rot. Bonds26

About tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 158254839) has the molecular formula C76H76F6N6O12S2 and a molecular weight of 1443.60 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID158254839
Molecular FormulaC76H76F6N6O12S2
Molecular Weight1443.60 g/mol
Exact Mass1442.49
IUPAC Nametert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H42F3N3O6S.C36H34F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43;37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49);1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44)
InChIKeyGHDRIQAFHGAWGX-UHFFFAOYSA-N
XLogP15.69
TPSA242.70 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.60
LogP ≤ 515.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 158254839) is tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is CC(C)(C)OC(=O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.O=C(O)CCSCc1cccc(C(=O)Nc2ccc(OC3CCOCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is GHDRIQAFHGAWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N3O6S.C36H34F3N3O6S/c1-39(2,3)52-36(47)15-19-53-25-27-7-4-8-28(20-27)38(49)46-34-11-10-32(51-31-13-17-50-18-14-31)23-33(34)35-22-29(12-16-44-35)37(48)45-24-26-6-5-9-30(21-26)40(41,42)43;37-36(38,39)27-6-2-3-23(18-27)21-41-34(45)26-9-13-40-32(19-26)30-20-29(48-28-10-14-47-15-11-28)7-8-31(30)42-35(46)25-5-1-4-24(17-25)22-49-16-12-33(43)44/h4-12,16,20-23,31H,13-15,17-19,24-25H2,1-3H3,(H,45,48)(H,46,49);1-9,13,17-20,28H,10-12,14-16,21-22H2,(H,41,45)(H,42,46)(H,43,44).
What are the key properties of tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 1443.60 g/mol, XLogP of 15.69, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate;3-[[3-[[4-(oxan-4-yloxy)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 158254839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).