3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid

C32H36N4O4 — CID 134839329

IUPAC3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(C)c(cc4nc(cc5c(C)cc(cc1n2)n5C)CC4C)n3C
InChIInChI=1S/C32H36N4O4/c1-17-11-21-13-28-18(2)12-22(35(28)5)14-26-19(3)23(7-9-31(37)38)27(34-26)16-30-24(8-10-32(39)40)20(4)29(36(30)6)15-25(17)33-21/h12-17H,7-11H2,1-6H3,(H,37,38)(H,39,40)/b21-13-,22-14-,25-15-,26-14-,27-16-,28-13-,29-15-,30-16-
InChIKeyGZISGXROZFDFCC-AJEQVHFESA-N
MW540.66 g/mol
LogP6.11
Rot. Bonds6

About 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 134839329) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid
PubChem CID134839329
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(C)c(cc4nc(cc5c(C)cc(cc1n2)n5C)CC4C)n3C
InChIInChI=1S/C32H36N4O4/c1-17-11-21-13-28-18(2)12-22(35(28)5)14-26-19(3)23(7-9-31(37)38)27(34-26)16-30-24(8-10-32(39)40)20(4)29(36(30)6)15-25(17)33-21/h12-17H,7-11H2,1-6H3,(H,37,38)(H,39,40)/b21-13-,22-14-,25-15-,26-14-,27-16-,28-13-,29-15-,30-16-
InChIKeyGZISGXROZFDFCC-AJEQVHFESA-N
XLogP6.11
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium
CID 169069707
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CID 155487771
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
CID 70418385
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
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
3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 86572614
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 14747314
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid (CID 134839329) is 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3c(CCC(=O)O)c(C)c(cc4nc(cc5c(C)cc(cc1n2)n5C)CC4C)n3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is GZISGXROZFDFCC-AJEQVHFESA-N. The full InChI is InChI=1S/C32H36N4O4/c1-17-11-21-13-28-18(2)12-22(35(28)5)14-26-19(3)23(7-9-31(37)38)27(34-26)16-30-24(8-10-32(39)40)20(4)29(36(30)6)15-25(17)33-21/h12-17H,7-11H2,1-6H3,(H,37,38)(H,39,40)/b21-13-,22-14-,25-15-,26-14-,27-16-,28-13-,29-15-,30-16-.
What are the key properties of 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 540.66 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 134839329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).