3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C39H38N4O14 — CID 14747314

IUPAC3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O
InChIInChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-31-23(11-38(54)55)21(5-9-36(50)51)29(43-31)16-32-24(12-39(56)57)20(4-8-35(48)49)28(42-32)15-27-19(3-7-34(46)47)22(10-37(52)53)30(41-27)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-15-,28-15-,29-16-,30-13-,31-14-,32-16-
InChIKeyTTZFTDFJTQMSFY-NQPVHXQTSA-N
MW786.75 g/mol
LogP4.65
Rot. Bonds18

About 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 14747314) has the molecular formula C39H38N4O14 and a molecular weight of 786.75 g/mol. Its IUPAC name is 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID14747314
Molecular FormulaC39H38N4O14
Molecular Weight786.75 g/mol
Exact Mass786.24
IUPAC Name3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O
InChIInChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-31-23(11-38(54)55)21(5-9-36(50)51)29(43-31)16-32-24(12-39(56)57)20(4-8-35(48)49)28(42-32)15-27-19(3-7-34(46)47)22(10-37(52)53)30(41-27)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-15-,28-15-,29-16-,30-13-,31-14-,32-16-
InChIKeyTTZFTDFJTQMSFY-NQPVHXQTSA-N
XLogP4.65
TPSA318.46 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.75
LogP ≤ 54.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137350095
platinum(2+);3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 10373820
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 20849162
3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 7129833

Frequently Asked Questions

What is the IUPAC name of 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 14747314) is 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3CC(=O)O.
What is the InChIKey of 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is TTZFTDFJTQMSFY-NQPVHXQTSA-N. The full InChI is InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-31-23(11-38(54)55)21(5-9-36(50)51)29(43-31)16-32-24(12-39(56)57)20(4-8-35(48)49)28(42-32)15-27-19(3-7-34(46)47)22(10-37(52)53)30(41-27)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-15-,28-15-,29-16-,30-13-,31-14-,32-16-.
What are the key properties of 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 786.75 g/mol, XLogP of 4.65, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 14747314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).