tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C33H36F3N7O6 — CID 136614131

IUPACtert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILES[2H]c1c([2H])c(OC(C)(C)C)c([2H])c([2H])c1C[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36F3N7O6/c1-31(2,3)48-22-13-7-18(8-14-22)15-23(28(46)49-32(4,5)6)40-26(44)19-9-11-21(12-10-19)43(29(47)33(34,35)36)17-20-16-38-25-24(39-20)27(45)42-30(37)41-25/h7-14,16,23H,15,17H2,1-6H3,(H,40,44)(H3,37,38,41,42,45)/t23-/m0/s1/i7D,8D,13D,14D
InChIKeyNPXFXLPHUNIZPQ-BBKXZWGLSA-N
MW687.71 g/mol
LogP4.25
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 136614131) has the molecular formula C33H36F3N7O6 and a molecular weight of 687.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID136614131
Molecular FormulaC33H36F3N7O6
Molecular Weight687.71 g/mol
Exact Mass687.29
IUPAC Nametert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILES[2H]c1c([2H])c(OC(C)(C)C)c([2H])c([2H])c1C[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36F3N7O6/c1-31(2,3)48-22-13-7-18(8-14-22)15-23(28(46)49-32(4,5)6)40-26(44)19-9-11-21(12-10-19)43(29(47)33(34,35)36)17-20-16-38-25-24(39-20)27(45)42-30(37)41-25/h7-14,16,23H,15,17H2,1-6H3,(H,40,44)(H3,37,38,41,42,45)/t23-/m0/s1/i7D,8D,13D,14D
InChIKeyNPXFXLPHUNIZPQ-BBKXZWGLSA-N
XLogP4.25
TPSA182.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.71
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate with MolForge

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Related Compounds

ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
CID 135501238
(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419
(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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]acetic acid
CID 166074895
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 144947751
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-[(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
S-[fluoro(methyl)amino] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarbothioate
CID 144714841
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 136980975
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
2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 170121622

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 136614131) is tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is [2H]c1c([2H])c(OC(C)(C)C)c([2H])c([2H])c1C[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is NPXFXLPHUNIZPQ-BBKXZWGLSA-N. The full InChI is InChI=1S/C33H36F3N7O6/c1-31(2,3)48-22-13-7-18(8-14-22)15-23(28(46)49-32(4,5)6)40-26(44)19-9-11-21(12-10-19)43(29(47)33(34,35)36)17-20-16-38-25-24(39-20)27(45)42-30(37)41-25/h7-14,16,23H,15,17H2,1-6H3,(H,40,44)(H3,37,38,41,42,45)/t23-/m0/s1/i7D,8D,13D,14D.
What are the key properties of tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 687.71 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 136614131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).