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

C42H54CuN8O4 — CID 154658455

IUPACcopper 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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCCN(C)C)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCN(C)C)C3C.[Cu+2]
InChIInChI=1S/C42H56N8O4.Cu/c1-11-27-23(3)31-20-33-25(5)29(13-14-37(51)43-15-17-49(7)8)40(47-33)30(19-38(52)44-16-18-50(9)10)41-39(42(53)54)26(6)34(48-41)22-36-28(12-2)24(4)32(46-36)21-35(27)45-31;/h11,20-22,25,29H,1,12-19H2,2-10H3,(H5,43,44,45,46,47,48,51,52,53,54);/q;+2/p-2
InChIKeyRWYLVSJFLRUFJR-UHFFFAOYSA-L
MW798.49 g/mol
LogP5.43
Rot. Bonds14

About 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

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 (PubChem CID 154658455) has the molecular formula C42H54CuN8O4 and a molecular weight of 798.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper 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
PubChem CID154658455
Molecular FormulaC42H54CuN8O4
Molecular Weight798.49 g/mol
Exact Mass797.36
IUPAC Namecopper 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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCCN(C)C)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCN(C)C)C3C.[Cu+2]
InChIInChI=1S/C42H56N8O4.Cu/c1-11-27-23(3)31-20-33-25(5)29(13-14-37(51)43-15-17-49(7)8)40(47-33)30(19-38(52)44-16-18-50(9)10)41-39(42(53)54)26(6)34(48-41)22-36-28(12-2)24(4)32(46-36)21-35(27)45-31;/h11,20-22,25,29H,1,12-19H2,2-10H3,(H5,43,44,45,46,47,48,51,52,53,54);/q;+2/p-2
InChIKeyRWYLVSJFLRUFJR-UHFFFAOYSA-L
XLogP5.43
TPSA155.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.49
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-8-formyl-3,13,17-trimethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate
CID 146673041
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
copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid
CID 59884340
copper methyl 3-(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)-decaen-22-yl)propanoate
CID 4667595
methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(dimethylamino)ethylcarbamoyl]-12-ethyl-3-[3-(3-hydroxypropylamino)-3-oxopropyl]-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688263
magnesium 3-[(21S,22S)-16-ethenyl-11-ethyl-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 122706159
N,N-diethylethanamine;methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 143152249
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
CID 59688269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)c2cc3nc(c(CC(=O)NCCN(C)C)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC(=O)NCCN(C)C)C3C.[Cu+2].
What is the InChIKey of 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?
The InChIKey is RWYLVSJFLRUFJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H56N8O4.Cu/c1-11-27-23(3)31-20-33-25(5)29(13-14-37(51)43-15-17-49(7)8)40(47-33)30(19-38(52)44-16-18-50(9)10)41-39(42(53)54)26(6)34(48-41)22-36-28(12-2)24(4)32(46-36)21-35(27)45-31;/h11,20-22,25,29H,1,12-19H2,2-10H3,(H5,43,44,45,46,47,48,51,52,53,54);/q;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 798.49 g/mol, XLogP of 5.43, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154658455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).