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

C37H49F3N8O9 — CID 135967059

IUPACmethyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCN)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C37H49F3N8O9/c1-21(2)29(50)46-34-45-28-27(31(52)47-34)43-23(19-42-28)20-48(33(54)37(38,39)40)24-12-10-22(11-13-24)30(51)44-26(32(53)55-7)15-14-25(49)9-8-17-56-36(6,35(3,4)5)57-18-16-41/h10-13,19,21,26H,8-9,14-18,20,41H2,1-7H3,(H,44,51)(H2,42,45,46,47,50,52)/t26-,36?/m0/s1
InChIKeyIBKCWHABARDOPD-FDLYHPRCSA-N
MW806.84 g/mol
LogP3.56
Rot. Bonds19

About methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967059) has the molecular formula C37H49F3N8O9 and a molecular weight of 806.84 g/mol. Its IUPAC name is methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
PubChem CID135967059
Molecular FormulaC37H49F3N8O9
Molecular Weight806.84 g/mol
Exact Mass806.36
IUPAC Namemethyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCN)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C37H49F3N8O9/c1-21(2)29(50)46-34-45-28-27(31(52)47-34)43-23(19-42-28)20-48(33(54)37(38,39)40)24-12-10-22(11-13-24)30(51)44-26(32(53)55-7)15-14-25(49)9-8-17-56-36(6,35(3,4)5)57-18-16-41/h10-13,19,21,26H,8-9,14-18,20,41H2,1-7H3,(H,44,51)(H2,42,45,46,47,50,52)/t26-,36?/m0/s1
InChIKeyIBKCWHABARDOPD-FDLYHPRCSA-N
XLogP3.56
TPSA237.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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

Methopterin
CID 135434845
Folate(2-)
CID 135761165
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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 136029846

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967059) is methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCN)C(C)(C)C)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-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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 IBKCWHABARDOPD-FDLYHPRCSA-N. The full InChI is InChI=1S/C37H49F3N8O9/c1-21(2)29(50)46-34-45-28-27(31(52)47-34)43-23(19-42-28)20-48(33(54)37(38,39)40)24-12-10-22(11-13-24)30(51)44-26(32(53)55-7)15-14-25(49)9-8-17-56-36(6,35(3,4)5)57-18-16-41/h10-13,19,21,26H,8-9,14-18,20,41H2,1-7H3,(H,44,51)(H2,42,45,46,47,50,52)/t26-,36?/m0/s1.
What are the key properties of methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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 806.84 g/mol, XLogP of 3.56, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-[2-(2-aminoethoxy)-3,3-dimethylbutan-2-yl]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 135967059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).