tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C51H62F3N7O10 — CID 146502073

IUPACtert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C51H62F3N7O10/c1-33-42(29-38(31-56-33)58-47(64)34-6-5-7-37(26-34)51(52,53)54)35-28-44(60-17-20-66-21-18-60)48(57-30-35)70-39-12-14-59(15-13-39)16-19-67-22-23-68-24-25-69-40-8-9-41-36(27-40)32-61(49(41)65)43(46(55)63)10-11-45(62)71-50(2,3)4/h5-9,26-31,39,43H,10-25,32H2,1-4H3,(H2,55,63)(H,58,64)
InChIKeyXICHFGHMNQRABM-UHFFFAOYSA-N
MW990.09 g/mol
LogP6.45
Rot. Bonds21

About tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 146502073) has the molecular formula C51H62F3N7O10 and a molecular weight of 990.09 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID146502073
Molecular FormulaC51H62F3N7O10
Molecular Weight990.09 g/mol
Exact Mass989.45
IUPAC Nametert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C51H62F3N7O10/c1-33-42(29-38(31-56-33)58-47(64)34-6-5-7-37(26-34)51(52,53)54)35-28-44(60-17-20-66-21-18-60)48(57-30-35)70-39-12-14-59(15-13-39)16-19-67-22-23-68-24-25-69-40-8-9-41-36(27-40)32-61(49(41)65)43(46(55)63)10-11-45(62)71-50(2,3)4/h5-9,26-31,39,43H,10-25,32H2,1-4H3,(H2,55,63)(H,58,64)
InChIKeyXICHFGHMNQRABM-UHFFFAOYSA-N
XLogP6.45
TPSA197.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.09
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 146502073) is tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCN(CCOCCOCCOc3ccc4c(c3)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C4=O)CC2)c(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is XICHFGHMNQRABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62F3N7O10/c1-33-42(29-38(31-56-33)58-47(64)34-6-5-7-37(26-34)51(52,53)54)35-28-44(60-17-20-66-21-18-60)48(57-30-35)70-39-12-14-59(15-13-39)16-19-67-22-23-68-24-25-69-40-8-9-41-36(27-40)32-61(49(41)65)43(46(55)63)10-11-45(62)71-50(2,3)4/h5-9,26-31,39,43H,10-25,32H2,1-4H3,(H2,55,63)(H,58,64).
What are the key properties of tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 990.09 g/mol, XLogP of 6.45, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[2-[2-[2-[4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]piperidin-1-yl]ethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 146502073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).