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

C51H41N5O6 — CID 135912177

IUPACmethyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=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/C51H41N5O6/c1-59-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(58)52-29-46(57)62-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)60-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)61-3/h5-28,53,56H,29H2,1-4H3,(H,52,58)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
InChIKeyKFAQRUGTJSZEHU-PTVDXBRVSA-N
MW819.92 g/mol
LogP10.25
Rot. Bonds10

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

methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate (PubChem CID 135912177) has the molecular formula C51H41N5O6 and a molecular weight of 819.92 g/mol. Its IUPAC name is methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate
PubChem CID135912177
Molecular FormulaC51H41N5O6
Molecular Weight819.92 g/mol
Exact Mass819.31
IUPAC Namemethyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=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/C51H41N5O6/c1-59-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(58)52-29-46(57)62-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)60-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)61-3/h5-28,53,56H,29H2,1-4H3,(H,52,58)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
InChIKeyKFAQRUGTJSZEHU-PTVDXBRVSA-N
XLogP10.25
TPSA140.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate (CID 135912177) is methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate is COC(=O)CNC(=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 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate?
The InChIKey is KFAQRUGTJSZEHU-PTVDXBRVSA-N. The full InChI is InChI=1S/C51H41N5O6/c1-59-35-11-5-8-32(26-35)48-40-20-18-38(53-40)47(30-14-16-31(17-15-30)51(58)52-29-46(57)62-4)39-19-21-41(54-39)49(33-9-6-12-36(27-33)60-2)43-23-25-45(56-43)50(44-24-22-42(48)55-44)34-10-7-13-37(28-34)61-3/h5-28,53,56H,29H2,1-4H3,(H,52,58)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-.
What are the key properties of methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate?
methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate has a molecular weight of 819.92 g/mol, XLogP of 10.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate is sourced from PubChem (CID 135912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).