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

C42H49F3N8O12 — CID 135967065

IUPACmethyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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)CCCOC(C)(C)OCCCC(=O)CCN1C(=O)C=CC1=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C42H49F3N8O12/c1-24(2)35(58)50-40-49-34-33(37(60)51-40)47-26(22-46-34)23-53(39(62)42(43,44)45)27-12-10-25(11-13-27)36(59)48-30(38(61)63-5)15-14-28(54)8-6-20-64-41(3,4)65-21-7-9-29(55)18-19-52-31(56)16-17-32(52)57/h10-13,16-17,22,24,30H,6-9,14-15,18-21,23H2,1-5H3,(H,48,59)(H2,46,49,50,51,58,60)/t30-/m0/s1
InChIKeyJMIXGEAFKZZGHU-PMERELPUSA-N
MW914.89 g/mol
LogP3.24
Rot. Bonds24

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

methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967065) has the molecular formula C42H49F3N8O12 and a molecular weight of 914.89 g/mol. Its IUPAC name is methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
PubChem CID135967065
Molecular FormulaC42H49F3N8O12
Molecular Weight914.89 g/mol
Exact Mass914.34
IUPAC Namemethyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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)CCCOC(C)(C)OCCCC(=O)CCN1C(=O)C=CC1=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C42H49F3N8O12/c1-24(2)35(58)50-40-49-34-33(37(60)51-40)47-26(22-46-34)23-53(39(62)42(43,44)45)27-12-10-25(11-13-27)36(59)48-30(38(61)63-5)15-14-28(54)8-6-20-64-41(3,4)65-21-7-9-29(55)18-19-52-31(56)16-17-32(52)57/h10-13,16-17,22,24,30H,6-9,14-15,18-21,23H2,1-5H3,(H,48,59)(H2,46,49,50,51,58,60)/t30-/m0/s1
InChIKeyJMIXGEAFKZZGHU-PMERELPUSA-N
XLogP3.24
TPSA266.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.89
LogP ≤ 53.24
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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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

Methopterin
CID 135434845
Folate(2-)
CID 135761165
N-[3-[1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]-1-methyl-2,4-dioxopyrimidin-5-yl]-4-[(5-methylpyrazin-2-yl)amino]benzamide
CID 145976723
dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135399587
2-{4-[(2-Amino-4-hydroxy-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
CID 135415773
Denopterin
CID 136036200
(2S)-2-[[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)-methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136036202
Heptaglutamyl folic acid
CID 136948344
Hexaglutamate folate
CID 135616731
Folate sodium
CID 135565736
Calcium folate
CID 146035720
Folic acid 5-methyl ester
CID 135489578

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967065) is methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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)CCCOC(C)(C)OCCCC(=O)CCN1C(=O)C=CC1=O)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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The InChIKey is JMIXGEAFKZZGHU-PMERELPUSA-N. The full InChI is InChI=1S/C42H49F3N8O12/c1-24(2)35(58)50-40-49-34-33(37(60)51-40)47-26(22-46-34)23-53(39(62)42(43,44)45)27-12-10-25(11-13-27)36(59)48-30(38(61)63-5)15-14-28(54)8-6-20-64-41(3,4)65-21-7-9-29(55)18-19-52-31(56)16-17-32(52)57/h10-13,16-17,22,24,30H,6-9,14-15,18-21,23H2,1-5H3,(H,48,59)(H2,46,49,50,51,58,60)/t30-/m0/s1.
What are the key properties of methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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 914.89 g/mol, XLogP of 3.24, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]propan-2-yloxy]-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 135967065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).