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

C36H39CuN5O5 — CID 164708423

IUPACcopper (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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCC)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Cu+2]
InChIInChI=1S/C36H41N5O5.Cu/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)44)34(40-27)24(13-31(42)37-10-3)35-33(36(45)46)20(7)28(41-35)16-30-22(9-2)18(5)26(39-30)15-29(21)38-25;/h8,14-16,19,23H,1,9-13H2,2-7H3,(H5,37,38,39,40,41,42,43,44,45,46);/q;+2/p-2/t19-,23-;/m0./s1
InChIKeyIGCKLDPEGCXRSR-ZWHLOQRUSA-L
MW685.28 g/mol
LogP6.30
Rot. Bonds9

About 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

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 (PubChem CID 164708423) has the molecular formula C36H39CuN5O5 and a molecular weight of 685.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper (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
PubChem CID164708423
Molecular FormulaC36H39CuN5O5
Molecular Weight685.28 g/mol
Exact Mass684.22
IUPAC Namecopper (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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)NCC)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Cu+2]
InChIInChI=1S/C36H41N5O5.Cu/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)44)34(40-27)24(13-31(42)37-10-3)35-33(36(45)46)20(7)28(41-35)16-30-22(9-2)18(5)26(39-30)15-29(21)38-25;/h8,14-16,19,23H,1,9-13H2,2-7H3,(H5,37,38,39,40,41,42,43,44,45,46);/q;+2/p-2/t19-,23-;/m0./s1
InChIKeyIGCKLDPEGCXRSR-ZWHLOQRUSA-L
XLogP6.30
TPSA157.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.28
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
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
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 (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;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 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
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
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
magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-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),21-undecaen-22-yl]propanoic acid
CID 171392539
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 5287448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(C)c2cc3nc(c(CC(=O)NCC)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.[Cu+2].
What is the InChIKey of 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?
The InChIKey is IGCKLDPEGCXRSR-ZWHLOQRUSA-L. The full InChI is InChI=1S/C36H41N5O5.Cu/c1-8-21-17(4)25-14-27-19(6)23(11-12-32(43)44)34(40-27)24(13-31(42)37-10-3)35-33(36(45)46)20(7)28(41-35)16-30-22(9-2)18(5)26(39-30)15-29(21)38-25;/h8,14-16,19,23H,1,9-13H2,2-7H3,(H5,37,38,39,40,41,42,43,44,45,46);/q;+2/p-2/t19-,23-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 685.28 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164708423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).