3-[18-(2-carboxyethyl)-8,13-bis(1-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 133109955

IUPAC3-[18-(2-carboxyethyl)-8,13-bis(1-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(CCC(=O)O)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C(C)O)C5C)C(C(C)O)=C4C)C(C)C3CCC(=O)O
InChIInChI=1S/C34H56N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h15,18-21,23-30,34-40H,7-14H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyURPJOXXFKMYWFG-UHFFFAOYSA-N
MW616.84 g/mol
LogP2.55
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-8,13-bis(1-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(1-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 133109955) 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(1-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(1-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 CID133109955
Molecular FormulaC34H56N4O6
Molecular Weight616.84 g/mol
Exact Mass616.42
IUPAC Name3-[18-(2-carboxyethyl)-8,13-bis(1-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(CCC(=O)O)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C(C)O)C5C)C(C(C)O)=C4C)C(C)C3CCC(=O)O
InChIInChI=1S/C34H56N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h15,18-21,23-30,34-40H,7-14H2,1-6H3,(H,41,42)(H,43,44)
InChIKeyURPJOXXFKMYWFG-UHFFFAOYSA-N
XLogP2.55
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
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(1-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(1-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(1-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 133109955) is 3-[18-(2-carboxyethyl)-8,13-bis(1-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(1-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(1-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(CCC(=O)O)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C(C)O)C5C)C(C(C)O)=C4C)C(C)C3CCC(=O)O.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(1-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 URPJOXXFKMYWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h15,18-21,23-30,34-40H,7-14H2,1-6H3,(H,41,42)(H,43,44).
What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(1-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(1-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, 8 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(1-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 133109955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).