3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid

C34H38N4O4 — CID 101477515

IUPAC3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCCc1c2nc(cc3[nH]c(cc4[nH]c(cc5nc1C(C)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C)C(C)=C2C
InChIInChI=1S/C34H38N4O4/c1-8-22-33-18(4)16(2)25(37-33)13-27-20(6)23(9-11-31(39)40)29(35-27)15-30-24(10-12-32(41)42)21(7)28(36-30)14-26-17(3)19(5)34(22)38-26/h13-15,35-36H,8-12H2,1-7H3,(H,39,40)(H,41,42)/b25-13-,26-14-,27-13-,28-14-,29-15-,30-15-,33-22-,34-22-
InChIKeyBRUADUSKCZIFOG-PEDFKWHDSA-N
MW566.70 g/mol
LogP7.43
Rot. Bonds7

About 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 101477515) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID101477515
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCCc1c2nc(cc3[nH]c(cc4[nH]c(cc5nc1C(C)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C)C(C)=C2C
InChIInChI=1S/C34H38N4O4/c1-8-22-33-18(4)16(2)25(37-33)13-27-20(6)23(9-11-31(39)40)29(35-27)15-30-24(10-12-32(41)42)21(7)28(36-30)14-26-17(3)19(5)34(22)38-26/h13-15,35-36H,8-12H2,1-7H3,(H,39,40)(H,41,42)/b25-13-,26-14-,27-13-,28-14-,29-15-,30-15-,33-22-,34-22-
InChIKeyBRUADUSKCZIFOG-PEDFKWHDSA-N
XLogP7.43
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid
CID 101337124
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
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)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
disodium;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-10-oxo-23,24-dihydro-21H-porphyrin-2-yl]propanoate;bis(3-[18-(2-carboxylatoethyl)-7,12-diethyl-3,8,13,17-tetramethyl-10-oxo-22,24-dihydro-21H-porphyrin-2-yl]propanoate);indium(3+)
CID 173203154
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
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-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 135567236

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid (CID 101477515) is 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid is CCc1c2nc(cc3[nH]c(cc4[nH]c(cc5nc1C(C)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C)C(C)=C2C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is BRUADUSKCZIFOG-PEDFKWHDSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-8-22-33-18(4)16(2)25(37-33)13-27-20(6)23(9-11-31(39)40)29(35-27)15-30-24(10-12-32(41)42)21(7)28(36-30)14-26-17(3)19(5)34(22)38-26/h13-15,35-36H,8-12H2,1-7H3,(H,39,40)(H,41,42)/b25-13-,26-14-,27-13-,28-14-,29-15-,30-15-,33-22-,34-22-.
What are the key properties of 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 7.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 101477515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).