3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

C34H56N4O6 — CID 164886130

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCO)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C)C(CCO)C3C
InChIInChI=1S/C34H56N4O6/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40)20(4)28(37-30)15-29-23(9-11-39)19(3)26(35-29)13-25(17)36-31/h17,20-21,24-32,35-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)
InChIKeyVGZRKPADBNHFKW-UHFFFAOYSA-N
MW616.84 g/mol
LogP2.55
Rot. Bonds10

About 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (PubChem CID 164886130) has the molecular formula C34H56N4O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
PubChem CID164886130
Molecular FormulaC34H56N4O6
Molecular Weight616.84 g/mol
Exact Mass616.42
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCO)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C)C(CCO)C3C
InChIInChI=1S/C34H56N4O6/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40)20(4)28(37-30)15-29-23(9-11-39)19(3)26(35-29)13-25(17)36-31/h17,20-21,24-32,35-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)
InChIKeyVGZRKPADBNHFKW-UHFFFAOYSA-N
XLogP2.55
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 52.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (CID 164886130) is 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is CC1=C(CCO)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C)C(CCO)C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The InChIKey is VGZRKPADBNHFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O6/c1-17-21(5-7-33(41)42)31-16-32-22(6-8-34(43)44)18(2)27(38-32)14-30-24(10-12-40)20(4)28(37-30)15-29-23(9-11-39)19(3)26(35-29)13-25(17)36-31/h17,20-21,24-32,35-40H,5-16H2,1-4H3,(H,41,42)(H,43,44).
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid has a molecular weight of 616.84 g/mol, XLogP of 2.55, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8,13-bis(2-hydroxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 164886130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).