ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)

C52H61N7O8Pd — CID 21129141

IUPACethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
SMILESCCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.[Pd+2]
InChIInChI=1S/C52H63N7O8.Pd/c1-8-65-50(62)20-16-37-31(5)41-25-44-36(15-19-48(60)55-29-49(61)54-24-23-34-11-13-35(53)14-12-34)30(4)40(56-44)26-45-38(17-21-51(63)66-9-2)32(6)42(58-45)28-47-39(18-22-52(64)67-10-3)33(7)43(59-47)27-46(37)57-41;/h11-14,25-28H,8-10,15-24,29,53H2,1-7H3,(H4,54,55,56,57,58,59,60,61);/q;+2/p-2/b40-26-,41-25-,42-28-,43-27-,44-25-,45-26-,46-27-,47-28-;
InChIKeyJTDUOVJHGNYBQH-HQLWWDNGSA-L
MW1018.52 g/mol
LogP7.22
Rot. Bonds20

About ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)

ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) (PubChem CID 21129141) has the molecular formula C52H61N7O8Pd and a molecular weight of 1018.52 g/mol. Its IUPAC name is ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+).

Molecular Properties

Compound Nameethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
PubChem CID21129141
Molecular FormulaC52H61N7O8Pd
Molecular Weight1018.52 g/mol
Exact Mass1017.36
IUPAC Nameethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
SMILESCCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.[Pd+2]
InChIInChI=1S/C52H63N7O8.Pd/c1-8-65-50(62)20-16-37-31(5)41-25-44-36(15-19-48(60)55-29-49(61)54-24-23-34-11-13-35(53)14-12-34)30(4)40(56-44)26-45-38(17-21-51(63)66-9-2)32(6)42(58-45)28-47-39(18-22-52(64)67-10-3)33(7)43(59-47)27-46(37)57-41;/h11-14,25-28H,8-10,15-24,29,53H2,1-7H3,(H4,54,55,56,57,58,59,60,61);/q;+2/p-2/b40-26-,41-25-,42-28-,43-27-,44-25-,45-26-,46-27-,47-28-;
InChIKeyJTDUOVJHGNYBQH-HQLWWDNGSA-L
XLogP7.22
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.52
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
CID 158836844
methane;3-methylbutyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]porphyrin-21,23-diid-2-yl]propanoate;bis(palladium(2+));3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 158369611
palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145
ethyl 3-[7,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethyl-12-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl]porphyrin-21,23-diid-2-yl]propanoate;platinum(2+)
CID 21129151
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 3777771
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129123
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119549003
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
CID 10771098
copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10259067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?
The IUPAC name of ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) (CID 21129141) is ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+).
What is the SMILES notation for ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?
The canonical SMILES for ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) is CCOC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OCC)C(C)=C4CCC(=O)NCC(=O)NCCc1ccc(N)cc1)c(C)c3CCC(=O)OCC.[Pd+2].
What is the InChIKey of ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?
The InChIKey is JTDUOVJHGNYBQH-HQLWWDNGSA-L. The full InChI is InChI=1S/C52H63N7O8.Pd/c1-8-65-50(62)20-16-37-31(5)41-25-44-36(15-19-48(60)55-29-49(61)54-24-23-34-11-13-35(53)14-12-34)30(4)40(56-44)26-45-38(17-21-51(63)66-9-2)32(6)42(58-45)28-47-39(18-22-52(64)67-10-3)33(7)43(59-47)27-46(37)57-41;/h11-14,25-28H,8-10,15-24,29,53H2,1-7H3,(H4,54,55,56,57,58,59,60,61);/q;+2/p-2/b40-26-,41-25-,42-28-,43-27-,44-25-,45-26-,46-27-,47-28-;.
What are the key properties of ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?
ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) has a molecular weight of 1018.52 g/mol, XLogP of 7.22, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+) is sourced from PubChem (CID 21129141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).