20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid

C34H38N4O6 — CID 171648546

IUPAC20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)CC3C.CCC(=O)O
InChIInChI=1S/C31H32N4O4.C3H6O2/c1-7-18-15(4)22-11-21-14(3)9-25(32-21)20(10-28(36)37)30-29(31(38)39)17(6)24(35-30)13-27-19(8-2)16(5)23(34-27)12-26(18)33-22;1-2-3(4)5/h7,11-14,33-34H,1,8-10H2,2-6H3,(H,36,37)(H,38,39);2H2,1H3,(H,4,5)/b21-11-,22-11-,23-12-,24-13-,25-20-,26-12-,27-13-,30-20-;
InChIKeyGHLAMEVBYIIIKU-SAVVFQJNSA-N
MW598.70 g/mol
LogP6.61
Rot. Bonds6

About 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid

20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid (PubChem CID 171648546) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid.

Molecular Properties

Compound Name20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
PubChem CID171648546
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)CC3C.CCC(=O)O
InChIInChI=1S/C31H32N4O4.C3H6O2/c1-7-18-15(4)22-11-21-14(3)9-25(32-21)20(10-28(36)37)30-29(31(38)39)17(6)24(35-30)13-27-19(8-2)16(5)23(34-27)12-26(18)33-22;1-2-3(4)5/h7,11-14,33-34H,1,8-10H2,2-6H3,(H,36,37)(H,38,39);2H2,1H3,(H,4,5)/b21-11-,22-11-,23-12-,24-13-,25-20-,26-12-,27-13-,30-20-;
InChIKeyGHLAMEVBYIIIKU-SAVVFQJNSA-N
XLogP6.61
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(17R)-17-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,15-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 138756707
ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648588
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
CID 171648571
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethyl-trimethylazanium
CID 164708432
18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 165055352
18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,5,8,13,17-pentamethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 59972126
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
17-ethenyl-12,13,18,22,27-pentamethyl-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-5-one
CID 171648017
methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate
CID 154658401

Frequently Asked Questions

What is the IUPAC name of 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid?
The IUPAC name of 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid (CID 171648546) is 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid.
What is the SMILES notation for 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid?
The canonical SMILES for 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)CC3C.CCC(=O)O.
What is the InChIKey of 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid?
The InChIKey is GHLAMEVBYIIIKU-SAVVFQJNSA-N. The full InChI is InChI=1S/C31H32N4O4.C3H6O2/c1-7-18-15(4)22-11-21-14(3)9-25(32-21)20(10-28(36)37)30-29(31(38)39)17(6)24(35-30)13-27-19(8-2)16(5)23(34-27)12-26(18)33-22;1-2-3(4)5/h7,11-14,33-34H,1,8-10H2,2-6H3,(H,36,37)(H,38,39);2H2,1H3,(H,4,5)/b21-11-,22-11-,23-12-,24-13-,25-20-,26-12-,27-13-,30-20-;.
What are the key properties of 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid?
20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.61, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid is sourced from PubChem (CID 171648546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).