methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate

C52H43N5O7 — CID 135912179

IUPACmethyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H43N5O7/c1-61-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(59)57-46(29-58)52(60)64-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)62-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)63-3/h5-28,46,53,56,58H,29H2,1-4H3,(H,57,59)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
InChIKeyZEIDQLFSKVITQT-PTVDXBRVSA-N
MW849.94 g/mol
LogP9.61
Rot. Bonds11

About methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate

methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate (PubChem CID 135912179) has the molecular formula C52H43N5O7 and a molecular weight of 849.94 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate
PubChem CID135912179
Molecular FormulaC52H43N5O7
Molecular Weight849.94 g/mol
Exact Mass849.32
IUPAC Namemethyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H43N5O7/c1-61-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(59)57-46(29-58)52(60)64-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)62-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)63-3/h5-28,46,53,56,58H,29H2,1-4H3,(H,57,59)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
InChIKeyZEIDQLFSKVITQT-PTVDXBRVSA-N
XLogP9.61
TPSA160.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.94
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate (CID 135912179) is methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate is COC(=O)C(CO)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate?
The InChIKey is ZEIDQLFSKVITQT-PTVDXBRVSA-N. The full InChI is InChI=1S/C52H43N5O7/c1-61-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(59)57-46(29-58)52(60)64-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)62-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)63-3/h5-28,46,53,56,58H,29H2,1-4H3,(H,57,59)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-.
What are the key properties of methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate?
methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate has a molecular weight of 849.94 g/mol, XLogP of 9.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 135912179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).