3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C35H36N4O4 — CID 173478654

IUPAC3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H36N4O4/c1-7-21-18(4)26-14-27-19(5)24(10-12-34(40)41)32(37-27)17-33-25(11-13-35(42)43)20(6)28(38-33)15-30-22(8-2)23(9-3)31(39-30)16-29(21)36-26/h7-8,14-17,38-39H,1-2,9-13H2,3-6H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-
InChIKeyROWGOKNEALJAOM-RYKNAGBNSA-N
MW576.70 g/mol
LogP7.76
Rot. Bonds9

About 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 173478654) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
PubChem CID173478654
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H36N4O4/c1-7-21-18(4)26-14-27-19(5)24(10-12-34(40)41)32(37-27)17-33-25(11-13-35(42)43)20(6)28(38-33)15-30-22(8-2)23(9-3)31(39-30)16-29(21)36-26/h7-8,14-17,38-39H,1-2,9-13H2,3-6H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-
InChIKeyROWGOKNEALJAOM-RYKNAGBNSA-N
XLogP7.76
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CID 155487771
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 174141427
3-[18-but-3-enyl-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 163385134
3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
CID 163160872
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 173478654) is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is ROWGOKNEALJAOM-RYKNAGBNSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-7-21-18(4)26-14-27-19(5)24(10-12-34(40)41)32(37-27)17-33-25(11-13-35(42)43)20(6)28(38-33)15-30-22(8-2)23(9-3)31(39-30)16-29(21)36-26/h7-8,14-17,38-39H,1-2,9-13H2,3-6H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 576.70 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 173478654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).