3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid

C36H40N4O5 — CID 54171118

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2n(CCO)c1C=c1[nH]c(c(C=C)c1C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C36H40N4O5/c1-7-23-19(3)29-18-34-24(8-2)22(6)33(40(34)13-14-41)17-28-21(5)26(10-12-36(44)45)32(39-28)16-31-25(9-11-35(42)43)20(4)27(37-31)15-30(23)38-29/h7-8,15-18,37-39,41H,1-2,9-14H2,3-6H3,(H,42,43)(H,44,45)
InChIKeyAHILTZVDVPJTOL-UHFFFAOYSA-N
MW608.74 g/mol
LogP2.65
Rot. Bonds10

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid (PubChem CID 54171118) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
PubChem CID54171118
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2n(CCO)c1C=c1[nH]c(c(C=C)c1C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2
InChIInChI=1S/C36H40N4O5/c1-7-23-19(3)29-18-34-24(8-2)22(6)33(40(34)13-14-41)17-28-21(5)26(10-12-36(44)45)32(39-28)16-31-25(9-11-35(42)43)20(4)27(37-31)15-30(23)38-29/h7-8,15-18,37-39,41H,1-2,9-14H2,3-6H3,(H,42,43)(H,44,45)
InChIKeyAHILTZVDVPJTOL-UHFFFAOYSA-N
XLogP2.65
TPSA147.13 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-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)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
3-[(1Z,4Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12-trimethyl-17-methylidene-22,23-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54698040
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067
2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54105715
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
CID 54506271
3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid (CID 54171118) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid is C=Cc1c(C)c2n(CCO)c1C=c1[nH]c(c(C=C)c1C)=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=C2.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid?
The InChIKey is AHILTZVDVPJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-7-23-19(3)29-18-34-24(8-2)22(6)33(40(34)13-14-41)17-28-21(5)26(10-12-36(44)45)32(39-28)16-31-25(9-11-35(42)43)20(4)27(37-31)15-30(23)38-29/h7-8,15-18,37-39,41H,1-2,9-14H2,3-6H3,(H,42,43)(H,44,45).
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 2.65, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 54171118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).