bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

C109H177F3N6O10 — CID 101153646

IUPACbis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H177F3N6O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-123-100-76-69-93(87-102(100)125-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)79-85-127-104(119)78-75-98(117-106(120)95-71-73-97(74-72-95)118(108(122)109(110,111)112)91-96-89-114-105-99(116-96)90-113-92-115-105)107(121)128-86-80-94-70-77-101(124-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)103(88-94)126-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-74,76-77,87-90,92,98H,5-68,75,78-86,91H2,1-4H3,(H,117,120)/t98-/m0/s1
InChIKeyGAQLDKRKOHDUPJ-PRPMCOMLSA-N
MW1788.64 g/mol
LogP31.53
Rot. Bonds87

About bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate

bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (PubChem CID 101153646) has the molecular formula C109H177F3N6O10 and a molecular weight of 1788.64 g/mol. Its IUPAC name is bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
PubChem CID101153646
Molecular FormulaC109H177F3N6O10
Molecular Weight1788.64 g/mol
Exact Mass1787.35
IUPAC Namebis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C109H177F3N6O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-123-100-76-69-93(87-102(100)125-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)79-85-127-104(119)78-75-98(117-106(120)95-71-73-97(74-72-95)118(108(122)109(110,111)112)91-96-89-114-105-99(116-96)90-113-92-115-105)107(121)128-86-80-94-70-77-101(124-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)103(88-94)126-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-74,76-77,87-90,92,98H,5-68,75,78-86,91H2,1-4H3,(H,117,120)/t98-/m0/s1
InChIKeyGAQLDKRKOHDUPJ-PRPMCOMLSA-N
XLogP31.53
TPSA190.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds87
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.64
LogP ≤ 531.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 136680333
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate
CID 102464408
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
CID 101439598
butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
CID 175739029
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
CID 10818772
(4R)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 135967070
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 161171958
2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium
CID 10676911
6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium
CID 100971335
2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
CID 10677192
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate (CID 101153646) is bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is CCCCCCCCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4ncncc4n3)C(=O)C(F)(F)F)cc2)C(=O)OCCc2ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is GAQLDKRKOHDUPJ-PRPMCOMLSA-N. The full InChI is InChI=1S/C109H177F3N6O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-123-100-76-69-93(87-102(100)125-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)79-85-127-104(119)78-75-98(117-106(120)95-71-73-97(74-72-95)118(108(122)109(110,111)112)91-96-89-114-105-99(116-96)90-113-92-115-105)107(121)128-86-80-94-70-77-101(124-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)103(88-94)126-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h69-74,76-77,87-90,92,98H,5-68,75,78-86,91H2,1-4H3,(H,117,120)/t98-/m0/s1.
What are the key properties of bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate?
bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 1788.64 g/mol, XLogP of 31.53, 87 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 101153646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).