5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide

C41H52BrN7O9 — CID 166555065

IUPAC5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCCNC(=O)CCOCCOCCOCCNC(=O)CNCCc3cc(O)c(O)cc3Br)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C41H52BrN7O9/c1-2-31-32(25-49-40(43)39(31)27-4-7-30(50)8-5-27)29-6-9-34(48-24-29)41(55)47-13-3-12-45-37(53)11-16-56-18-20-58-21-19-57-17-15-46-38(54)26-44-14-10-28-22-35(51)36(52)23-33(28)42/h4-9,22-25,44,50-52H,2-3,10-21,26H2,1H3,(H2,43,49)(H,45,53)(H,46,54)(H,47,55)
InChIKeyCXCYEWBYKYZQLA-UHFFFAOYSA-N
MW866.81 g/mol
LogP3.46
Rot. Bonds25

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide (PubChem CID 166555065) has the molecular formula C41H52BrN7O9 and a molecular weight of 866.81 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide
PubChem CID166555065
Molecular FormulaC41H52BrN7O9
Molecular Weight866.81 g/mol
Exact Mass865.30
IUPAC Name5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide
SMILESCCc1c(-c2ccc(C(=O)NCCCNC(=O)CCOCCOCCOCCNC(=O)CNCCc3cc(O)c(O)cc3Br)nc2)cnc(N)c1-c1ccc(O)cc1
InChIInChI=1S/C41H52BrN7O9/c1-2-31-32(25-49-40(43)39(31)27-4-7-30(50)8-5-27)29-6-9-34(48-24-29)41(55)47-13-3-12-45-37(53)11-16-56-18-20-58-21-19-57-17-15-46-38(54)26-44-14-10-28-22-35(51)36(52)23-33(28)42/h4-9,22-25,44,50-52H,2-3,10-21,26H2,1H3,(H2,43,49)(H,45,53)(H,46,54)(H,47,55)
InChIKeyCXCYEWBYKYZQLA-UHFFFAOYSA-N
XLogP3.46
TPSA239.51 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.81
LogP ≤ 53.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide (CID 166555065) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCCNC(=O)CCOCCOCCOCCNC(=O)CNCCc3cc(O)c(O)cc3Br)nc2)cnc(N)c1-c1ccc(O)cc1.
What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide?
The InChIKey is CXCYEWBYKYZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52BrN7O9/c1-2-31-32(25-49-40(43)39(31)27-4-7-30(50)8-5-27)29-6-9-34(48-24-29)41(55)47-13-3-12-45-37(53)11-16-56-18-20-58-21-19-57-17-15-46-38(54)26-44-14-10-28-22-35(51)36(52)23-33(28)42/h4-9,22-25,44,50-52H,2-3,10-21,26H2,1H3,(H2,43,49)(H,45,53)(H,46,54)(H,47,55).
What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide?
5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide has a molecular weight of 866.81 g/mol, XLogP of 3.46, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[3-[2-[2-[2-[[2-[2-(2-bromo-4,5-dihydroxyphenyl)ethylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 166555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).