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

C48H71F3N12O16 — CID 175739029

IUPACbutyl (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
SMILESCCCCOC(=O)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C48H71F3N12O16/c1-2-3-14-79-45(68)38(59-43(66)35-4-6-37(7-5-35)63(46(69)48(49,50)51)34-36-33-56-42-41(58-36)44(67)61-47(52)60-42)8-9-39(64)54-11-12-55-40(65)10-15-70-17-19-72-21-23-74-25-27-76-29-31-78-32-30-77-28-26-75-24-22-73-20-18-71-16-13-57-62-53/h4-7,33,38H,2-3,8-32,34H2,1H3,(H,54,64)(H,55,65)(H,59,66)(H3,52,56,60,61,67)/t38-/m0/s1
InChIKeyMYWFIEBGGRBJCP-LHEWISCISA-N
MW1129.16 g/mol
LogP1.69
Rot. Bonds45

About 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

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 (PubChem CID 175739029) has the molecular formula C48H71F3N12O16 and a molecular weight of 1129.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl (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
PubChem CID175739029
Molecular FormulaC48H71F3N12O16
Molecular Weight1129.16 g/mol
Exact Mass1128.51
IUPAC Namebutyl (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
SMILESCCCCOC(=O)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C48H71F3N12O16/c1-2-3-14-79-45(68)38(59-43(66)35-4-6-37(7-5-35)63(46(69)48(49,50)51)34-36-33-56-42-41(58-36)44(67)61-47(52)60-42)8-9-39(64)54-11-12-55-40(65)10-15-70-17-19-72-21-23-74-25-27-76-29-31-78-32-30-77-28-26-75-24-22-73-20-18-71-16-13-57-62-53/h4-7,33,38H,2-3,8-32,34H2,1H3,(H,54,64)(H,55,65)(H,59,66)(H3,52,56,60,61,67)/t38-/m0/s1
InChIKeyMYWFIEBGGRBJCP-LHEWISCISA-N
XLogP1.69
TPSA363.29 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.16
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(2R)-5-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-5-oxopentan-2-yl]benzamide
CID 170121913
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
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
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate
CID 159835888
(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
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
(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
methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
CID 135967047
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[4-oxo-4-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(1-sulfanylpropan-2-ylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]butyl]benzamide
CID 137153595
(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;methyl (2S)-5-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
CID 159935358
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)[C@H](CCC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is MYWFIEBGGRBJCP-LHEWISCISA-N. The full InChI is InChI=1S/C48H71F3N12O16/c1-2-3-14-79-45(68)38(59-43(66)35-4-6-37(7-5-35)63(46(69)48(49,50)51)34-36-33-56-42-41(58-36)44(67)61-47(52)60-42)8-9-39(64)54-11-12-55-40(65)10-15-70-17-19-72-21-23-74-25-27-76-29-31-78-32-30-77-28-26-75-24-22-73-20-18-71-16-13-57-62-53/h4-7,33,38H,2-3,8-32,34H2,1H3,(H,54,64)(H,55,65)(H,59,66)(H3,52,56,60,61,67)/t38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1129.16 g/mol, XLogP of 1.69, 45 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175739029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).