3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid

C35H36N4O4 — CID 155487771

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)n3C
InChIInChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26/h8-9,14-17,36H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-
InChIKeyYXGFPMADAYTNSX-SXWJZWMKSA-N
MW576.70 g/mol
LogP7.51
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid (PubChem CID 155487771) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
PubChem CID155487771
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)n3C
InChIInChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26/h8-9,14-17,36H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-
InChIKeyYXGFPMADAYTNSX-SXWJZWMKSA-N
XLogP7.51
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173478654
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
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-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[7,12-bis(ethenyl)-18-[2-(hydroxymethoxy)ethyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 58969735
3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 20849162

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid (CID 155487771) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid is C=CC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)n3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The InChIKey is YXGFPMADAYTNSX-SXWJZWMKSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26/h8-9,14-17,36H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-.
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid has a molecular weight of 576.70 g/mol, XLogP of 7.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 155487771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).