methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate

C68H58N12O8 — CID 21041972

IUPACmethyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OC)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OC)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OC)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C68H58N12O8/c1-85-61(81)28-8-41-45-12-20-53(71-45)65(54-21-13-46(72-54)42(9-29-62(82)86-2)50-17-25-58(76-50)67(79-34-32-69-37-79)57-24-16-49(41)75-57)39-6-5-7-40(36-39)66-55-22-14-47(73-55)43(10-30-63(83)87-3)51-18-26-59(77-51)68(80-35-33-70-38-80)60-27-19-52(78-60)44(11-31-64(84)88-4)48-15-23-56(66)74-48/h5-7,12-27,32-38,71,73,76,78H,8-11,28-31H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-41-,50-42-,51-43-,52-44-,65-53-,65-54-,66-55-,66-56-,67-57+,67-58+,68-59+,68-60+
InChIKeyOHJVMPOQUPCLGC-PMZMYBGOSA-N
MW1171.29 g/mol
LogP11.75
Rot. Bonds16

About methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate

methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate (PubChem CID 21041972) has the molecular formula C68H58N12O8 and a molecular weight of 1171.29 g/mol. Its IUPAC name is methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate
PubChem CID21041972
Molecular FormulaC68H58N12O8
Molecular Weight1171.29 g/mol
Exact Mass1170.45
IUPAC Namemethyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OC)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OC)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OC)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C68H58N12O8/c1-85-61(81)28-8-41-45-12-20-53(71-45)65(54-21-13-46(72-54)42(9-29-62(82)86-2)50-17-25-58(76-50)67(79-34-32-69-37-79)57-24-16-49(41)75-57)39-6-5-7-40(36-39)66-55-22-14-47(73-55)43(10-30-63(83)87-3)51-18-26-59(77-51)68(80-35-33-70-38-80)60-27-19-52(78-60)44(11-31-64(84)88-4)48-15-23-56(66)74-48/h5-7,12-27,32-38,71,73,76,78H,8-11,28-31H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-41-,50-42-,51-43-,52-44-,65-53-,65-54-,66-55-,66-56-,67-57+,67-58+,68-59+,68-60+
InChIKeyOHJVMPOQUPCLGC-PMZMYBGOSA-N
XLogP11.75
TPSA255.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.29
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The IUPAC name of methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate (CID 21041972) is methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The canonical SMILES for methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate is COC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OC)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OC)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OC)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The InChIKey is OHJVMPOQUPCLGC-PMZMYBGOSA-N. The full InChI is InChI=1S/C68H58N12O8/c1-85-61(81)28-8-41-45-12-20-53(71-45)65(54-21-13-46(72-54)42(9-29-62(82)86-2)50-17-25-58(76-50)67(79-34-32-69-37-79)57-24-16-49(41)75-57)39-6-5-7-40(36-39)66-55-22-14-47(73-55)43(10-30-63(83)87-3)51-18-26-59(77-51)68(80-35-33-70-38-80)60-27-19-52(78-60)44(11-31-64(84)88-4)48-15-23-56(66)74-48/h5-7,12-27,32-38,71,73,76,78H,8-11,28-31H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-41-,50-42-,51-43-,52-44-,65-53-,65-54-,66-55-,66-56-,67-57+,67-58+,68-59+,68-60+.
What are the key properties of methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate has a molecular weight of 1171.29 g/mol, XLogP of 11.75, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-methoxy-3-oxopropyl)-21,23-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 21041972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).