3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid

C35H40N4O4 — CID 175667496

IUPAC3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3nc(cc4c(CCC(=O)O)c(C)c(cc5[nH]c(cc1n2)c(C)c5CC)n4C)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)31(38-27)17-33-25(11-13-35(42)43)21(6)32(39(33)7)16-30-23(9-2)19(4)28(37-30)15-29(22)36-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-15-,30-16-,31-17-,32-16-,33-17-
InChIKeyGVXXUUAPCGILEZ-XAPCCJBQSA-N
MW580.73 g/mol
LogP7.66
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid (PubChem CID 175667496) 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-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
PubChem CID175667496
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
SMILESCCC1=C(C)c2cc3nc(cc4c(CCC(=O)O)c(C)c(cc5[nH]c(cc1n2)c(C)c5CC)n4C)C(CCC(=O)O)=C3C
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)31(38-27)17-33-25(11-13-35(42)43)21(6)32(39(33)7)16-30-23(9-2)19(4)28(37-30)15-29(22)36-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-15-,30-16-,31-17-,32-16-,33-17-
InChIKeyGVXXUUAPCGILEZ-XAPCCJBQSA-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

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
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CID 155487771
[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium
CID 169069707
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
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-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 135682946
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
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)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid (CID 175667496) is 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid is CCC1=C(C)c2cc3nc(cc4c(CCC(=O)O)c(C)c(cc5[nH]c(cc1n2)c(C)c5CC)n4C)C(CCC(=O)O)=C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid?
The InChIKey is GVXXUUAPCGILEZ-XAPCCJBQSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)31(38-27)17-33-25(11-13-35(42)43)21(6)32(39(33)7)16-30-23(9-2)19(4)28(37-30)15-29(22)36-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-15-,29-15-,30-16-,31-17-,32-16-,33-17-.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-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-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 175667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).