3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid

C35H40N4O4-2 — CID 91895531

IUPAC3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid
SMILESC=Cc1c2[n-]c(c1C)Cc1c(C=C)c(C)c(n1C)Cc1[n-]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,36H,1-2,10-17H2,3-7H3,(H,40,41)(H,42,43)/q-2
InChIKeyJYDJFLZJAPLWSD-UHFFFAOYSA-N
MW580.73 g/mol
LogP5.50
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid (PubChem CID 91895531) has the molecular formula C35H40N4O4-2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid
PubChem CID91895531
Molecular FormulaC35H40N4O4-2
Molecular Weight580.73 g/mol
Exact Mass580.31
IUPAC Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid
SMILESC=Cc1c2[n-]c(c1C)Cc1c(C=C)c(C)c(n1C)Cc1[n-]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2
InChIInChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,36H,1-2,10-17H2,3-7H3,(H,40,41)(H,42,43)/q-2
InChIKeyJYDJFLZJAPLWSD-UHFFFAOYSA-N
XLogP5.50
TPSA123.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid with MolForge

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Related Compounds

zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid
CID 5311295
3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 11800693
3-[(10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,20-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 11957330
3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 91404314
3-[(1Z,10Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-4,5,14,15-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 139592448
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-[(2Z,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-oxopyrrol-2-yl]methylidene]-5-[(3-ethenyl-5-hydroxy-4-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 175863525
3-[(1R,4S,10Z,14Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-1,4,5,20-tetrahydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid;iron(4+)
CID 155487941
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 3-[8,12,17-tris[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,7,13,18,22,23-hexamethyl-5,10,15,20,21,24-hexahydroporphyrin-2-yl]propanoate
CID 126612687
3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),10,12,15,17,20-octaen-22-yl]propanoic acid
CID 172994041
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CID 155487771

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid (CID 91895531) is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid is C=Cc1c2[n-]c(c1C)Cc1c(C=C)c(C)c(n1C)Cc1[n-]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid?
The InChIKey is JYDJFLZJAPLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,36H,1-2,10-17H2,3-7H3,(H,40,41)(H,42,43)/q-2.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17,23-pentamethyl-10,15,20,21-tetrahydro-5H-porphyrin-22,24-diid-2-yl]propanoic acid is sourced from PubChem (CID 91895531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).