tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C46H57F3N6O7 — CID 66586813

IUPACtert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCN(CCOCCOCCOCCC(=O)OC(C)(C)C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C46H57F3N6O7/c1-45(2,3)62-42(56)17-22-59-24-26-61-27-25-60-23-21-54(4)32-36-12-9-13-40(52-36)44(58)53-39-15-14-37(55-19-6-5-7-20-55)30-38(39)41-29-34(16-18-50-41)43(57)51-31-33-10-8-11-35(28-33)46(47,48)49/h8-16,18,28-30H,5-7,17,19-27,31-32H2,1-4H3,(H,51,57)(H,53,58)
InChIKeyCYWIWZNMIWEPSH-UHFFFAOYSA-N
MW862.99 g/mol
LogP7.55
Rot. Bonds21

About tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 66586813) has the molecular formula C46H57F3N6O7 and a molecular weight of 862.99 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID66586813
Molecular FormulaC46H57F3N6O7
Molecular Weight862.99 g/mol
Exact Mass862.42
IUPAC Nametert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESCN(CCOCCOCCOCCC(=O)OC(C)(C)C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C46H57F3N6O7/c1-45(2,3)62-42(56)17-22-59-24-26-61-27-25-60-23-21-54(4)32-36-12-9-13-40(52-36)44(58)53-39-15-14-37(55-19-6-5-7-20-55)30-38(39)41-29-34(16-18-50-41)43(57)51-31-33-10-8-11-35(28-33)46(47,48)49/h8-16,18,28-30H,5-7,17,19-27,31-32H2,1-4H3,(H,51,57)(H,53,58)
InChIKeyCYWIWZNMIWEPSH-UHFFFAOYSA-N
XLogP7.55
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.99
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 66586813) is tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CN(CCOCCOCCOCCC(=O)OC(C)(C)C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is CYWIWZNMIWEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N6O7/c1-45(2,3)62-42(56)17-22-59-24-26-61-27-25-60-23-21-54(4)32-36-12-9-13-40(52-36)44(58)53-39-15-14-37(55-19-6-5-7-20-55)30-38(39)41-29-34(16-18-50-41)43(57)51-31-33-10-8-11-35(28-33)46(47,48)49/h8-16,18,28-30H,5-7,17,19-27,31-32H2,1-4H3,(H,51,57)(H,53,58).
What are the key properties of tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 862.99 g/mol, XLogP of 7.55, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 66586813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).