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

C47H58F3N5O7 — CID 66586756

IUPACtert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1
InChIInChI=1S/C47H58F3N5O7/c1-46(2,3)62-43(56)17-22-59-24-26-61-27-25-60-23-21-54(4)33-35-11-8-12-36(28-35)45(58)53-41-15-14-39(55-19-6-5-7-20-55)31-40(41)42-30-37(16-18-51-42)44(57)52-32-34-10-9-13-38(29-34)47(48,49)50/h8-16,18,28-31H,5-7,17,19-27,32-33H2,1-4H3,(H,52,57)(H,53,58)
InChIKeyKZQHCTUOFALNOD-UHFFFAOYSA-N
MW862.00 g/mol
LogP8.15
Rot. Bonds21

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

tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 66586756) has the molecular formula C47H58F3N5O7 and a molecular weight of 862.00 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID66586756
Molecular FormulaC47H58F3N5O7
Molecular Weight862.00 g/mol
Exact Mass861.43
IUPAC Nametert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1
InChIInChI=1S/C47H58F3N5O7/c1-46(2,3)62-43(56)17-22-59-24-26-61-27-25-60-23-21-54(4)33-35-11-8-12-36(28-35)45(58)53-41-15-14-39(55-19-6-5-7-20-55)31-40(41)42-30-37(16-18-51-42)44(57)52-32-34-10-9-13-38(29-34)47(48,49)50/h8-16,18,28-31H,5-7,17,19-27,32-33H2,1-4H3,(H,52,57)(H,53,58)
InChIKeyKZQHCTUOFALNOD-UHFFFAOYSA-N
XLogP8.15
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.00
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 49803079
3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 89936935
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(trifluoromethyl)phenyl]-3-pyridin-2-ylbenzamide
CID 137641071
3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 118797707
3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 118797708
3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 70872394
3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 70872585
2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 4560860
N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 24953826
Tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]pyridin-3-yl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 25100162
3-(3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoic acid
CID 56649406
1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 66586756) is tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is KZQHCTUOFALNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F3N5O7/c1-46(2,3)62-43(56)17-22-59-24-26-61-27-25-60-23-21-54(4)33-35-11-8-12-36(28-35)45(58)53-41-15-14-39(55-19-6-5-7-20-55)31-40(41)42-30-37(16-18-51-42)44(57)52-32-34-10-9-13-38(29-34)47(48,49)50/h8-16,18,28-31H,5-7,17,19-27,32-33H2,1-4H3,(H,52,57)(H,53,58).
What are the key properties of tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 862.00 g/mol, XLogP of 8.15, 21 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-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 66586756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).