3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

C32H40N4O4 — CID 11800693

IUPAC3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1C)C2
InChIInChI=1S/C32H40N4O4/c1-15-16(2)25-12-27-19(5)21(7-9-31(37)38)30(35-27)14-28-20(6)22(8-10-32(39)40)29(36-28)13-26-18(4)17(3)24(34-26)11-23(15)33-25/h33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyJIXAGCQWDAFHKN-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.56
Rot. Bonds6

About 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid (PubChem CID 11800693) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
PubChem CID11800693
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILESCc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1C)C2
InChIInChI=1S/C32H40N4O4/c1-15-16(2)25-12-27-19(5)21(7-9-31(37)38)30(35-27)14-28-20(6)22(8-10-32(39)40)29(36-28)13-26-18(4)17(3)24(34-26)11-23(15)33-25/h33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyJIXAGCQWDAFHKN-UHFFFAOYSA-N
XLogP5.56
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

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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-[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
3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid
CID 177476201
3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
CID 3003821
3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117373754
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
CID 47000616
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-(4-amino-6-methyl-2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 84667441

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 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) is 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1C)C2.
What is the InChIKey of 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
The InChIKey is JIXAGCQWDAFHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-15-16(2)25-12-27-19(5)21(7-9-31(37)38)30(35-27)14-28-20(6)22(8-10-32(39)40)29(36-28)13-26-18(4)17(3)24(34-26)11-23(15)33-25/h33-36H,7-14H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid?
3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid has a molecular weight of 544.70 g/mol, XLogP of 5.56, 6 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 11800693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).