2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid

C59H54N14O16 — CID 46866272

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c(OC)c2)ccc1OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C59H54N14O16/c1-86-44-23-30(5-19-42(44)88-46(76)21-17-40(56(82)83)68-52(78)32-7-11-34(12-8-32)62-26-36-28-64-50-48(66-36)54(80)72-58(60)70-50)3-15-38(74)25-39(75)16-4-31-6-20-43(45(24-31)87-2)89-47(77)22-18-41(57(84)85)69-53(79)33-9-13-35(14-10-33)63-27-37-29-65-51-49(67-37)55(81)73-59(61)71-51/h3-16,19-20,23-24,28-29,40-41,62-63H,17-18,21-22,25-27H2,1-2H3,(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,60,64,70,72,80)(H3,61,65,71,73,81)/b15-3+,16-4+
InChIKeyJYPDOVZEIIOMTF-FDOALMFVSA-N
MW1215.16 g/mol
LogP3.54
Rot. Bonds28

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid (PubChem CID 46866272) has the molecular formula C59H54N14O16 and a molecular weight of 1215.16 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid
PubChem CID46866272
Molecular FormulaC59H54N14O16
Molecular Weight1215.16 g/mol
Exact Mass1214.38
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c(OC)c2)ccc1OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C59H54N14O16/c1-86-44-23-30(5-19-42(44)88-46(76)21-17-40(56(82)83)68-52(78)32-7-11-34(12-8-32)62-26-36-28-64-50-48(66-36)54(80)72-58(60)70-50)3-15-38(74)25-39(75)16-4-31-6-20-43(45(24-31)87-2)89-47(77)22-18-41(57(84)85)69-53(79)33-9-13-35(14-10-33)63-27-37-29-65-51-49(67-37)55(81)73-59(61)71-51/h3-16,19-20,23-24,28-29,40-41,62-63H,17-18,21-22,25-27H2,1-2H3,(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,60,64,70,72,80)(H3,61,65,71,73,81)/b15-3+,16-4+
InChIKeyJYPDOVZEIIOMTF-FDOALMFVSA-N
XLogP3.54
TPSA457.16 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.16
LogP ≤ 53.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid (CID 46866272) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c(OC)c2)ccc1OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
The InChIKey is JYPDOVZEIIOMTF-FDOALMFVSA-N. The full InChI is InChI=1S/C59H54N14O16/c1-86-44-23-30(5-19-42(44)88-46(76)21-17-40(56(82)83)68-52(78)32-7-11-34(12-8-32)62-26-36-28-64-50-48(66-36)54(80)72-58(60)70-50)3-15-38(74)25-39(75)16-4-31-6-20-43(45(24-31)87-2)89-47(77)22-18-41(57(84)85)69-53(79)33-9-13-35(14-10-33)63-27-37-29-65-51-49(67-37)55(81)73-59(61)71-51/h3-16,19-20,23-24,28-29,40-41,62-63H,17-18,21-22,25-27H2,1-2H3,(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,60,64,70,72,80)(H3,61,65,71,73,81)/b15-3+,16-4+.
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid has a molecular weight of 1215.16 g/mol, XLogP of 3.54, 28 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[(1E,6E)-7-[4-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 46866272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).