(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate

C52H65N8O14P — CID 176717472

IUPAC(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate
SMILESO=C(CCCC(=O)N1Cc2ccccc2C#CC2=C1CCC=C2)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1=NN=C(c2ccncc2)NN1C(=O)OCc1ccc(OP(O)O)cc1
InChIInChI=1S/C52H65N8O14P/c61-48(10-5-11-50(63)59-38-44-8-2-1-6-41(44)14-15-42-7-3-4-9-46(42)59)55-25-27-68-29-31-70-33-35-72-37-36-71-34-32-69-30-28-67-26-21-49(62)54-24-20-47-56-57-51(43-18-22-53-23-19-43)58-60(47)52(64)73-39-40-12-16-45(17-13-40)74-75(65)66/h1-3,6-8,12-13,16-19,22-23,65-66H,4-5,9-11,20-21,24-39H2,(H,54,62)(H,55,61)(H,57,58)
InChIKeyNBTBBNJSYCJHEA-UHFFFAOYSA-N
MW1057.11 g/mol
LogP4.17
Rot. Bonds33

About (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate

(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate (PubChem CID 176717472) has the molecular formula C52H65N8O14P and a molecular weight of 1057.11 g/mol. Its IUPAC name is (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate.

Molecular Properties

Compound Name(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate
PubChem CID176717472
Molecular FormulaC52H65N8O14P
Molecular Weight1057.11 g/mol
Exact Mass1056.44
IUPAC Name(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate
SMILESO=C(CCCC(=O)N1Cc2ccccc2C#CC2=C1CCC=C2)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1=NN=C(c2ccncc2)NN1C(=O)OCc1ccc(OP(O)O)cc1
InChIInChI=1S/C52H65N8O14P/c61-48(10-5-11-50(63)59-38-44-8-2-1-6-41(44)14-15-42-7-3-4-9-46(42)59)55-25-27-68-29-31-70-33-35-72-37-36-71-34-32-69-30-28-67-26-21-49(62)54-24-20-47-56-57-51(43-18-22-53-23-19-43)58-60(47)52(64)73-39-40-12-16-45(17-13-40)74-75(65)66/h1-3,6-8,12-13,16-19,22-23,65-66H,4-5,9-11,20-21,24-39H2,(H,54,62)(H,55,61)(H,57,58)
InChIKeyNBTBBNJSYCJHEA-UHFFFAOYSA-N
XLogP4.17
TPSA262.76 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.11
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate?
The IUPAC name of (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate (CID 176717472) is (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate.
What is the SMILES notation for (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate?
The canonical SMILES for (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate is O=C(CCCC(=O)N1Cc2ccccc2C#CC2=C1CCC=C2)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC1=NN=C(c2ccncc2)NN1C(=O)OCc1ccc(OP(O)O)cc1.
What is the InChIKey of (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate?
The InChIKey is NBTBBNJSYCJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N8O14P/c61-48(10-5-11-50(63)59-38-44-8-2-1-6-41(44)14-15-42-7-3-4-9-46(42)59)55-25-27-68-29-31-70-33-35-72-37-36-71-34-32-69-30-28-67-26-21-49(62)54-24-20-47-56-57-51(43-18-22-53-23-19-43)58-60(47)52(64)73-39-40-12-16-45(17-13-40)74-75(65)66/h1-3,6-8,12-13,16-19,22-23,65-66H,4-5,9-11,20-21,24-39H2,(H,54,62)(H,55,61)(H,57,58).
What are the key properties of (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate?
(4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate has a molecular weight of 1057.11 g/mol, XLogP of 4.17, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dihydroxyphosphanyloxyphenyl)methyl 3-[2-[3-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13-pentaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-6-pyridin-4-yl-1H-1,2,4,5-tetrazine-2-carboxylate is sourced from PubChem (CID 176717472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).