3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid

C35H40N4O4 — CID 656404

IUPAC3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
SMILESCCc1c(C)c2cc3nc(cc4nc(cc5c(CC)c(C)c(cc1[nH]2)n5C)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-
InChIKeyXODZICXILWCPBD-UQOLDQHFSA-N
MW580.73 g/mol
LogP7.66
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid (PubChem CID 656404) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
PubChem CID656404
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
SMILESCCc1c(C)c2cc3nc(cc4nc(cc5c(CC)c(C)c(cc1[nH]2)n5C)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-
InChIKeyXODZICXILWCPBD-UQOLDQHFSA-N
XLogP7.66
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Hemin
CID 26945
protoporphyrin IX
CID 4971
Coproporphyrinogen III
CID 321
Visudyne
CID 5362420
Coproporphyrinogen I
CID 440776
Protoporphyrin disodium
CID 71484
Hematoporphyrin
CID 11103
Uroporphyrinogen III
CID 1179
Ferriprotoporphyrin chloride
CID 15953900
3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride
CID 53627695
Npc76529
CID 455658
Uroporphyrin I
CID 72424

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid (CID 656404) is 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid is CCc1c(C)c2cc3nc(cc4nc(cc5c(CC)c(C)c(cc1[nH]2)n5C)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
The InChIKey is XODZICXILWCPBD-UQOLDQHFSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 7.66, 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)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).