2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid

C42H41N7O12 — CID 135934890

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid
SMILESCOc1cc(/C=C/C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C42H41N7O12/c1-59-34-19-23(5-14-32(34)52)3-12-30(50)28(31(51)13-4-24-6-15-33(53)35(20-24)60-2)17-18-61-36(54)16-11-29(41(57)58)47-39(55)25-7-9-26(10-8-25)44-21-27-22-45-38-37(46-27)40(56)49-42(43)48-38/h3-10,12-15,19-20,22,28-29,44,52-53H,11,16-18,21H2,1-2H3,(H,47,55)(H,57,58)(H3,43,45,48,49,56)/b12-3+,13-4+
InChIKeyFETDACDCZGDSKG-VMUJYBKFSA-N
MW835.83 g/mol
LogP3.41
Rot. Bonds20

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid (PubChem CID 135934890) has the molecular formula C42H41N7O12 and a molecular weight of 835.83 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid
PubChem CID135934890
Molecular FormulaC42H41N7O12
Molecular Weight835.83 g/mol
Exact Mass835.28
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid
SMILESCOc1cc(/C=C/C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C42H41N7O12/c1-59-34-19-23(5-14-32(34)52)3-12-30(50)28(31(51)13-4-24-6-15-33(53)35(20-24)60-2)17-18-61-36(54)16-11-29(41(57)58)47-39(55)25-7-9-26(10-8-25)44-21-27-22-45-38-37(46-27)40(56)49-42(43)48-38/h3-10,12-15,19-20,22,28-29,44,52-53H,11,16-18,21H2,1-2H3,(H,47,55)(H,57,58)(H3,43,45,48,49,56)/b12-3+,13-4+
InChIKeyFETDACDCZGDSKG-VMUJYBKFSA-N
XLogP3.41
TPSA295.34 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.83
LogP ≤ 53.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid (CID 135934890) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid is COc1cc(/C=C/C(=O)C(CCOC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid?
The InChIKey is FETDACDCZGDSKG-VMUJYBKFSA-N. The full InChI is InChI=1S/C42H41N7O12/c1-59-34-19-23(5-14-32(34)52)3-12-30(50)28(31(51)13-4-24-6-15-33(53)35(20-24)60-2)17-18-61-36(54)16-11-29(41(57)58)47-39(55)25-7-9-26(10-8-25)44-21-27-22-45-38-37(46-27)40(56)49-42(43)48-38/h3-10,12-15,19-20,22,28-29,44,52-53H,11,16-18,21H2,1-2H3,(H,47,55)(H,57,58)(H3,43,45,48,49,56)/b12-3+,13-4+.
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid has a molecular weight of 835.83 g/mol, XLogP of 3.41, 20 rotatable bonds, 7 hydrogen bond donors, and 16 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-[(E)-6-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoxy]-5-oxopentanoic acid is sourced from PubChem (CID 135934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).