copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid

C34H38CuN4O5 — CID 59972117

IUPACcopper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(c(CC(=O)O)c5cc(C)c([n-]5)c(C)c1n2)C(CCC(=O)O)C4C)c(C)c3C(C)O.[Cu+2]
InChIInChI=1S/C34H40N4O5.Cu/c1-8-21-16(3)25-14-28-31(20(7)39)18(5)26(35-28)13-24-17(4)22(9-10-29(40)41)34(37-24)23(12-30(42)43)27-11-15(2)32(38-27)19(6)33(21)36-25;/h11,13-14,17,20,22,39H,8-10,12H2,1-7H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2
InChIKeyWRJSGOXIZWTZAD-UHFFFAOYSA-L
MW646.25 g/mol
LogP6.27
Rot. Bonds7

About copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid

copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid (PubChem CID 59972117) has the molecular formula C34H38CuN4O5 and a molecular weight of 646.25 g/mol. Its IUPAC name is copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid.

Molecular Properties

Compound Namecopper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid
PubChem CID59972117
Molecular FormulaC34H38CuN4O5
Molecular Weight646.25 g/mol
Exact Mass645.21
IUPAC Namecopper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(c(CC(=O)O)c5cc(C)c([n-]5)c(C)c1n2)C(CCC(=O)O)C4C)c(C)c3C(C)O.[Cu+2]
InChIInChI=1S/C34H40N4O5.Cu/c1-8-21-16(3)25-14-28-31(20(7)39)18(5)26(35-28)13-24-17(4)22(9-10-29(40)41)34(37-24)23(12-30(42)43)27-11-15(2)32(38-27)19(6)33(21)36-25;/h11,13-14,17,20,22,39H,8-10,12H2,1-7H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2
InChIKeyWRJSGOXIZWTZAD-UHFFFAOYSA-L
XLogP6.27
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 90471452
zinc (17S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 140577674
zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 143781515
magnesium 3-[(21S,22S)-11-ethyl-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-22-yl]propanoate
CID 90658559
copper (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-(ethylamino)-2-oxoethyl]-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 164708423
copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid
CID 163342955
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 26358
magnesium (21S,22S)-26-ethyl-16-(1-hydroxyethyl)-12,17,21-trimethyl-22-[3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propyl]-11-propyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),3,5(26),8,10(25),11,13,15,17,19-undecaen-4-olate
CID 122706635
copper 20-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 154658455
3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
CID 59884341
3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 101340710

Frequently Asked Questions

What is the IUPAC name of copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid?
The IUPAC name of copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid (CID 59972117) is copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid.
What is the SMILES notation for copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid?
The canonical SMILES for copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid is CCC1=C(C)c2cc3[n-]c(cc4nc(c(CC(=O)O)c5cc(C)c([n-]5)c(C)c1n2)C(CCC(=O)O)C4C)c(C)c3C(C)O.[Cu+2].
What is the InChIKey of copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid?
The InChIKey is WRJSGOXIZWTZAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4O5.Cu/c1-8-21-16(3)25-14-28-31(20(7)39)18(5)26(35-28)13-24-17(4)22(9-10-29(40)41)34(37-24)23(12-30(42)43)27-11-15(2)32(38-27)19(6)33(21)36-25;/h11,13-14,17,20,22,39H,8-10,12H2,1-7H3,(H4,35,36,37,38,40,41,42,43);/q;+2/p-2.
What are the key properties of copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid?
copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid has a molecular weight of 646.25 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper 3-[20-(carboxymethyl)-13-ethyl-8-(1-hydroxyethyl)-3,7,12,15,17-pentamethyl-2,3-dihydroporphyrin-22,24-diid-2-yl]propanoic acid is sourced from PubChem (CID 59972117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).