methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

C57H66N24O6 — CID 134479179

IUPACmethyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C/C(C(=O)OC)=C(/N=N/C(/C(=N/[H])C(C)(C)C)=C(\N)Nc1nc(-n2nc(C(C)(C)C)c(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)c2N)nc(-n2nc(C(C)(C)C)c(/N=N/c3c(C(=O)OC)cnn3-c3ccccc3)c2N)n1)Nc1ccccc1
InChIInChI=1S/C57H66N24O6/c1-55(2,3)40(60)37(71-74-46(34(28-58)49(82)85-10)65-31-22-16-13-17-23-31)43(61)67-52-68-53(80-44(62)38(41(77-80)56(4,5)6)72-75-47(35(29-59)50(83)86-11)66-32-24-18-14-19-25-32)70-54(69-52)81-45(63)39(42(78-81)57(7,8)9)73-76-48-36(51(84)87-12)30-64-79(48)33-26-20-15-21-27-33/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b43-37+,46-34-,47-35-,58-28+,59-29+,60-40-,74-71+,75-72+,76-73+
InChIKeyMNNAOMVWXXEKDY-WVSRNVIBSA-N
MW1183.32 g/mol
LogP9.82
Rot. Bonds21

About methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 134479179) has the molecular formula C57H66N24O6 and a molecular weight of 1183.32 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
PubChem CID134479179
Molecular FormulaC57H66N24O6
Molecular Weight1183.32 g/mol
Exact Mass1182.56
IUPAC Namemethyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C/C(C(=O)OC)=C(/N=N/C(/C(=N/[H])C(C)(C)C)=C(\N)Nc1nc(-n2nc(C(C)(C)C)c(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)c2N)nc(-n2nc(C(C)(C)C)c(/N=N/c3c(C(=O)OC)cnn3-c3ccccc3)c2N)n1)Nc1ccccc1
InChIInChI=1S/C57H66N24O6/c1-55(2,3)40(60)37(71-74-46(34(28-58)49(82)85-10)65-31-22-16-13-17-23-31)43(61)67-52-68-53(80-44(62)38(41(77-80)56(4,5)6)72-75-47(35(29-59)50(83)86-11)66-32-24-18-14-19-25-32)70-54(69-52)81-45(63)39(42(78-81)57(7,8)9)73-76-48-36(51(84)87-12)30-64-79(48)33-26-20-15-21-27-33/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b43-37+,46-34-,47-35-,58-28+,59-29+,60-40-,74-71+,75-72+,76-73+
InChIKeyMNNAOMVWXXEKDY-WVSRNVIBSA-N
XLogP9.82
TPSA430.89 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.32
LogP ≤ 59.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 134479179) is methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is [H]/N=C/C(C(=O)OC)=C(/N=N/C(/C(=N/[H])C(C)(C)C)=C(\N)Nc1nc(-n2nc(C(C)(C)C)c(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)c2N)nc(-n2nc(C(C)(C)C)c(/N=N/c3c(C(=O)OC)cnn3-c3ccccc3)c2N)n1)Nc1ccccc1.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is MNNAOMVWXXEKDY-WVSRNVIBSA-N. The full InChI is InChI=1S/C57H66N24O6/c1-55(2,3)40(60)37(71-74-46(34(28-58)49(82)85-10)65-31-22-16-13-17-23-31)43(61)67-52-68-53(80-44(62)38(41(77-80)56(4,5)6)72-75-47(35(29-59)50(83)86-11)66-32-24-18-14-19-25-32)70-54(69-52)81-45(63)39(42(78-81)57(7,8)9)73-76-48-36(51(84)87-12)30-64-79(48)33-26-20-15-21-27-33/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b43-37+,46-34-,47-35-,58-28+,59-29+,60-40-,74-71+,75-72+,76-73+.
What are the key properties of methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 1183.32 g/mol, XLogP of 9.82, 21 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-6-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134479179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).