3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C32H36N4O5 — CID 56990113

IUPAC3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C(C)O)c1C)C=c1[nH]c(cc1C)=C2
InChIInChI=1S/C32H36N4O5/c1-15-10-20-11-24-16(2)21(6-8-30(38)39)27(34-24)14-28-22(7-9-31(40)41)17(3)25(35-28)13-26-18(4)32(19(5)37)29(36-26)12-23(15)33-20/h10-14,19,33-37H,6-9H2,1-5H3,(H,38,39)(H,40,41)
InChIKeySQFMYSVFOHCYLT-UHFFFAOYSA-N
MW556.66 g/mol
LogP1.95
Rot. Bonds7

About 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 56990113) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID56990113
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C(C)O)c1C)C=c1[nH]c(cc1C)=C2
InChIInChI=1S/C32H36N4O5/c1-15-10-20-11-24-16(2)21(6-8-30(38)39)27(34-24)14-28-22(7-9-31(40)41)17(3)25(35-28)13-26-18(4)32(19(5)37)29(36-26)12-23(15)33-20/h10-14,19,33-37H,6-9H2,1-5H3,(H,38,39)(H,40,41)
InChIKeySQFMYSVFOHCYLT-UHFFFAOYSA-N
XLogP1.95
TPSA157.99 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 124525670
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54413902
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[(1Z,3'R,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-3,3',8,13,17-pentamethyl-7-[(1R)-1-sulfanylethyl]spiro[21,22,23,24-tetrahydro-13H-porphyrin-12,2'-thiirane]-2-yl]propanoic acid
CID 164513419
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-9,21,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 98042569
3-[10-(3-aminopropanoyl)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54180451
3,7-bis(3-bromopropyl)-2,8,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54483603
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54330870
3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54316732
3-[(1Z,2S,3S,4Z,10Z,14Z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 139592329
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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 56990113) is 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is Cc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C(C)O)c1C)C=c1[nH]c(cc1C)=C2.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is SQFMYSVFOHCYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-15-10-20-11-24-16(2)21(6-8-30(38)39)27(34-24)14-28-22(7-9-31(40)41)17(3)25(35-28)13-26-18(4)32(19(5)37)29(36-26)12-23(15)33-20/h10-14,19,33-37H,6-9H2,1-5H3,(H,38,39)(H,40,41).
What are the key properties of 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 556.66 g/mol, XLogP of 1.95, 7 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 56990113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).