2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C47H59FN10O10 — CID 58886700

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C47H59FN10O10/c1-31(34-10-13-37(38(48)28-34)32-6-4-3-5-7-32)44(60)52-17-19-65-21-23-67-25-27-68-26-24-66-22-20-64-18-16-51-40(59)15-14-39(46(62)63)55-45(61)33-8-11-36(12-9-33)58(2)30-35-29-53-43-41(54-35)42(49)56-47(50)57-43/h3-13,28-29,31,39H,14-27,30H2,1-2H3,(H,51,59)(H,52,60)(H,55,61)(H,62,63)(H4,49,50,53,56,57)/t31-,39?/m1/s1
InChIKeyBOUNHLGDWLJFMN-DDAOKAKDSA-N
MW943.05 g/mol
LogP3.11
Rot. Bonds30

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 58886700) has the molecular formula C47H59FN10O10 and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID58886700
Molecular FormulaC47H59FN10O10
Molecular Weight943.05 g/mol
Exact Mass942.44
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C47H59FN10O10/c1-31(34-10-13-37(38(48)28-34)32-6-4-3-5-7-32)44(60)52-17-19-65-21-23-67-25-27-68-26-24-66-22-20-64-18-16-51-40(59)15-14-39(46(62)63)55-45(61)33-8-11-36(12-9-33)58(2)30-35-29-53-43-41(54-35)42(49)56-47(50)57-43/h3-13,28-29,31,39H,14-27,30H2,1-2H3,(H,51,59)(H,52,60)(H,55,61)(H,62,63)(H4,49,50,53,56,57)/t31-,39?/m1/s1
InChIKeyBOUNHLGDWLJFMN-DDAOKAKDSA-N
XLogP3.11
TPSA277.59 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 58886700) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is BOUNHLGDWLJFMN-DDAOKAKDSA-N. The full InChI is InChI=1S/C47H59FN10O10/c1-31(34-10-13-37(38(48)28-34)32-6-4-3-5-7-32)44(60)52-17-19-65-21-23-67-25-27-68-26-24-66-22-20-64-18-16-51-40(59)15-14-39(46(62)63)55-45(61)33-8-11-36(12-9-33)58(2)30-35-29-53-43-41(54-35)42(49)56-47(50)57-43/h3-13,28-29,31,39H,14-27,30H2,1-2H3,(H,51,59)(H,52,60)(H,55,61)(H,62,63)(H4,49,50,53,56,57)/t31-,39?/m1/s1.
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 943.05 g/mol, XLogP of 3.11, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58886700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).