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

C57H66N24O5 — CID 134472758

IUPACmethyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C/C(C(C)=O)=C(/N=N/c1c(C(C)(C)C)nn(-c2nc(N/C(N)=C(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)C(=N\[H])\C(C)(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N)Nc1ccccc1
InChIInChI=1S/C57H66N24O5/c1-31(82)35(28-58)47(65-32-22-16-13-17-23-32)74-72-39-42(56(5,6)7)77-80(45(39)62)53-68-52(67-44(61)38(41(60)55(2,3)4)71-75-48(36(29-59)50(83)85-11)66-33-24-18-14-19-25-33)69-54(70-53)81-46(63)40(43(78-81)57(8,9)10)73-76-49-37(51(84)86-12)30-64-79(49)34-26-20-15-21-27-34/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b44-38+,47-35-,48-36-,58-28+,59-29+,60-41-,74-72+,75-71+,76-73+
InChIKeyWSRPZVDWABWXRC-OMVVVPOTSA-N
MW1167.32 g/mol
LogP10.24
Rot. Bonds21

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

methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 134472758) has the molecular formula C57H66N24O5 and a molecular weight of 1167.32 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
PubChem CID134472758
Molecular FormulaC57H66N24O5
Molecular Weight1167.32 g/mol
Exact Mass1166.56
IUPAC Namemethyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate
SMILES[H]/N=C/C(C(C)=O)=C(/N=N/c1c(C(C)(C)C)nn(-c2nc(N/C(N)=C(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)C(=N\[H])\C(C)(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N)Nc1ccccc1
InChIInChI=1S/C57H66N24O5/c1-31(82)35(28-58)47(65-32-22-16-13-17-23-32)74-72-39-42(56(5,6)7)77-80(45(39)62)53-68-52(67-44(61)38(41(60)55(2,3)4)71-75-48(36(29-59)50(83)85-11)66-33-24-18-14-19-25-33)69-54(70-53)81-46(63)40(43(78-81)57(8,9)10)73-76-49-37(51(84)86-12)30-64-79(49)34-26-20-15-21-27-34/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b44-38+,47-35-,48-36-,58-28+,59-29+,60-41-,74-72+,75-71+,76-73+
InChIKeyWSRPZVDWABWXRC-OMVVVPOTSA-N
XLogP10.24
TPSA421.66 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.32
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate (CID 134472758) is methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-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-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is [H]/N=C/C(C(C)=O)=C(/N=N/c1c(C(C)(C)C)nn(-c2nc(N/C(N)=C(/N=N/C(Nc3ccccc3)=C(/C=N/[H])C(=O)OC)C(=N\[H])\C(C)(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccc4)c3N)n2)c1N)Nc1ccccc1.
What is the InChIKey of methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is WSRPZVDWABWXRC-OMVVVPOTSA-N. The full InChI is InChI=1S/C57H66N24O5/c1-31(82)35(28-58)47(65-32-22-16-13-17-23-32)74-72-39-42(56(5,6)7)77-80(45(39)62)53-68-52(67-44(61)38(41(60)55(2,3)4)71-75-48(36(29-59)50(83)85-11)66-33-24-18-14-19-25-33)69-54(70-53)81-46(63)40(43(78-81)57(8,9)10)73-76-49-37(51(84)86-12)30-64-79(49)34-26-20-15-21-27-34/h13-30,58-60,65-66H,61-63H2,1-12H3,(H,67,68,69,70)/b44-38+,47-35-,48-36-,58-28+,59-29+,60-41-,74-72+,75-71+,76-73+.
What are the key properties of methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 1167.32 g/mol, XLogP of 10.24, 21 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[4-[[(E)-1-amino-2-[[(Z)-1-anilino-2-methanimidoyl-3-methoxy-3-oxoprop-1-enyl]diazenyl]-3-imino-4,4-dimethylpent-1-enyl]amino]-6-[5-amino-4-[[(Z)-1-anilino-2-methanimidoyl-3-oxobut-1-enyl]diazenyl]-3-tert-butylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134472758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).