methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

C45H53F3N8O12 — CID 135967060

IUPACmethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
SMILESCOC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H53F3N8O12/c1-27(2)38(61)53-43-52-37-36(40(63)54-43)50-29(25-49-37)26-56(42(65)45(46,47)48)30-13-11-28(12-14-30)39(62)51-33(41(64)66-3)16-15-31(57)9-7-23-67-44(20-5-4-6-21-44)68-24-8-10-32(58)19-22-55-34(59)17-18-35(55)60/h11-14,17-18,25,27,33H,4-10,15-16,19-24,26H2,1-3H3,(H,51,62)(H2,49,52,53,54,61,63)/t33-/m0/s1
InChIKeyQJWXKNIFOMUAQF-XIFFEERXSA-N
MW954.96 g/mol
LogP4.16
Rot. Bonds24

About methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967060) has the molecular formula C45H53F3N8O12 and a molecular weight of 954.96 g/mol. Its IUPAC name is methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.

Molecular Properties

Compound Namemethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
PubChem CID135967060
Molecular FormulaC45H53F3N8O12
Molecular Weight954.96 g/mol
Exact Mass954.37
IUPAC Namemethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
SMILESCOC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H53F3N8O12/c1-27(2)38(61)53-43-52-37-36(40(63)54-43)50-29(25-49-37)26-56(42(65)45(46,47)48)30-13-11-28(12-14-30)39(62)51-33(41(64)66-3)16-15-31(57)9-7-23-67-44(20-5-4-6-21-44)68-24-8-10-32(58)19-22-55-34(59)17-18-35(55)60/h11-14,17-18,25,27,33H,4-10,15-16,19-24,26H2,1-3H3,(H,51,62)(H2,49,52,53,54,61,63)/t33-/m0/s1
InChIKeyQJWXKNIFOMUAQF-XIFFEERXSA-N
XLogP4.16
TPSA266.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.96
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate with MolForge

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Related Compounds

dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135399587
(2S)-2-[[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)-methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136036202
Hexaglutamate folate
CID 135616731
Monoglutamyl folate
CID 136952495
Unk-N(Tfa)4Abz-DL-Glu-OH
CID 135473856
Triglutamate folate
CID 135600307
(4S)-4-amino-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
CID 135967796
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 136159747
(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-({2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamoyl)butanoic acid
CID 136614072
Serine-folate
CID 153517518
methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate
CID 90352262
Unk-N(Tfa)4Abz-DL-Glu(OEt)-OEt
CID 135517919

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The IUPAC name of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967060) is methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.
What is the SMILES notation for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The canonical SMILES for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The InChIKey is QJWXKNIFOMUAQF-XIFFEERXSA-N. The full InChI is InChI=1S/C45H53F3N8O12/c1-27(2)38(61)53-43-52-37-36(40(63)54-43)50-29(25-49-37)26-56(42(65)45(46,47)48)30-13-11-28(12-14-30)39(62)51-33(41(64)66-3)16-15-31(57)9-7-23-67-44(20-5-4-6-21-44)68-24-8-10-32(58)19-22-55-34(59)17-18-35(55)60/h11-14,17-18,25,27,33H,4-10,15-16,19-24,26H2,1-3H3,(H,51,62)(H2,49,52,53,54,61,63)/t33-/m0/s1.
What are the key properties of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate has a molecular weight of 954.96 g/mol, XLogP of 4.16, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclohexyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is sourced from PubChem (CID 135967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).