tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate

C80H143F5N2O29 — CID 172641539

IUPACtert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C80H143F5N2O29/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-71(89)87-69(79(91)116-80(2,3)4)19-20-70(88)86-22-24-93-26-28-95-30-32-97-34-36-99-38-40-101-42-44-103-46-48-105-50-52-107-54-56-109-58-60-111-62-64-113-66-68-114-67-65-112-63-61-110-59-57-108-55-53-106-51-49-104-47-45-102-43-41-100-39-37-98-35-33-96-31-29-94-27-25-92-23-21-72(90)115-78-76(84)74(82)73(81)75(83)77(78)85/h69H,5-68H2,1-4H3,(H,86,88)(H,87,89)/t69-/m0/s1
InChIKeyBXCKWFDWYLXPFI-FTTSIFSKSA-N
MW1692.00 g/mol
LogP8.26
Rot. Bonds92

About tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate

tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate (PubChem CID 172641539) has the molecular formula C80H143F5N2O29 and a molecular weight of 1692.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
PubChem CID172641539
Molecular FormulaC80H143F5N2O29
Molecular Weight1692.00 g/mol
Exact Mass1690.97
IUPAC Nametert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C80H143F5N2O29/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-71(89)87-69(79(91)116-80(2,3)4)19-20-70(88)86-22-24-93-26-28-95-30-32-97-34-36-99-38-40-101-42-44-103-46-48-105-50-52-107-54-56-109-58-60-111-62-64-113-66-68-114-67-65-112-63-61-110-59-57-108-55-53-106-51-49-104-47-45-102-43-41-100-39-37-98-35-33-96-31-29-94-27-25-92-23-21-72(90)115-78-76(84)74(82)73(81)75(83)77(78)85/h69H,5-68H2,1-4H3,(H,86,88)(H,87,89)/t69-/m0/s1
InChIKeyBXCKWFDWYLXPFI-FTTSIFSKSA-N
XLogP8.26
TPSA323.09 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds92
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.00
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 177324908
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethoxy]propanoate
CID 171841436
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 168749270
2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 86644529
tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
CID 168721498
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
16-[[(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-16-oxohexadecanoic acid
CID 121439554
2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 152960114
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170094947
11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid
CID 165116644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate (CID 172641539) is tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate?
The InChIKey is BXCKWFDWYLXPFI-FTTSIFSKSA-N. The full InChI is InChI=1S/C80H143F5N2O29/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-71(89)87-69(79(91)116-80(2,3)4)19-20-70(88)86-22-24-93-26-28-95-30-32-97-34-36-99-38-40-101-42-44-103-46-48-105-50-52-107-54-56-109-58-60-111-62-64-113-66-68-114-67-65-112-63-61-110-59-57-108-55-53-106-51-49-104-47-45-102-43-41-100-39-37-98-35-33-96-31-29-94-27-25-92-23-21-72(90)115-78-76(84)74(82)73(81)75(83)77(78)85/h69H,5-68H2,1-4H3,(H,86,88)(H,87,89)/t69-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate?
tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate has a molecular weight of 1692.00 g/mol, XLogP of 8.26, 92 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate is sourced from PubChem (CID 172641539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).