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

C46H67F3N12O14 — CID 170121913

IUPAC4-[(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
SMILESC[C@H](CCC(=O)N1CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])CC1)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C46H67F3N12O14/c1-34(54-42(64)35-3-5-37(6-4-35)61(44(66)46(47,48)49)33-36-32-52-41-40(55-36)43(65)57-45(50)56-41)2-7-38(62)59-10-12-60(13-11-59)39(63)8-14-67-16-18-69-20-22-71-24-26-73-28-30-75-31-29-74-27-25-72-23-21-70-19-17-68-15-9-53-58-51/h3-6,32,34H,2,7-31,33H2,1H3,(H,54,64)(H3,50,52,56,57,65)/t34-/m1/s1
InChIKeyANTYXWSPKXRJKA-UUWRZZSWSA-N
MW1069.11 g/mol
LogP1.81
Rot. Bonds38

About 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

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 (PubChem CID 170121913) has the molecular formula C46H67F3N12O14 and a molecular weight of 1069.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170121913
Molecular FormulaC46H67F3N12O14
Molecular Weight1069.11 g/mol
Exact Mass1068.49
IUPAC Name4-[(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
SMILESC[C@H](CCC(=O)N1CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])CC1)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C46H67F3N12O14/c1-34(54-42(64)35-3-5-37(6-4-35)61(44(66)46(47,48)49)33-36-32-52-41-40(55-36)43(65)57-45(50)56-41)2-7-38(62)59-10-12-60(13-11-59)39(63)8-14-67-16-18-69-20-22-71-24-26-73-28-30-75-31-29-74-27-25-72-23-21-70-19-17-68-15-9-53-58-51/h3-6,32,34H,2,7-31,33H2,1H3,(H,54,64)(H3,50,52,56,57,65)/t34-/m1/s1
InChIKeyANTYXWSPKXRJKA-UUWRZZSWSA-N
XLogP1.81
TPSA319.41 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.11
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}

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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
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
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)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
(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
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
(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
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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid
CID 177117060
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
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
lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;(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)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
CID 158021099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)N1CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])CC1)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is ANTYXWSPKXRJKA-UUWRZZSWSA-N. The full InChI is InChI=1S/C46H67F3N12O14/c1-34(54-42(64)35-3-5-37(6-4-35)61(44(66)46(47,48)49)33-36-32-52-41-40(55-36)43(65)57-45(50)56-41)2-7-38(62)59-10-12-60(13-11-59)39(63)8-14-67-16-18-69-20-22-71-24-26-73-28-30-75-31-29-74-27-25-72-23-21-70-19-17-68-15-9-53-58-51/h3-6,32,34H,2,7-31,33H2,1H3,(H,54,64)(H3,50,52,56,57,65)/t34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1069.11 g/mol, XLogP of 1.81, 38 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170121913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).