3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid

C40H46N4O6 — CID 10327199

About 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 10327199) has the molecular formula C40H46N4O6 and a molecular weight of 678.83 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 10327199
• Molecular Formula: C40H46N4O6
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.34
• IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC(=O)CC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)CC(C)=O
• InChI: InChI=1S/C40H46N4O6/c1-19(13-21(3)45)39-25(7)31-15-29-23(5)27(9-11-37(47)48)33(41-29)18-34-28(10-12-38(49)50)24(6)30(42-34)16-35-40(20(2)14-22(4)46)26(8)32(44-35)17-36(39)43-31/h15-20,43-44H,9-14H2,1-8H3,(H,47,48)(H,49,50)/b29-15-,30-16-,31-15-,32-17-,33-18-,34-18-,35-16-,36-17-
• InChIKey: JZBUMUFIUJODOJ-ZUVDJPPKSA-N
• XLogP: 8.69
• TPSA: 166.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 10327199) is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid is CC(=O)CC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C(C)CC(C)=O.

What is the InChIKey of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is JZBUMUFIUJODOJ-ZUVDJPPKSA-N. The full InChI is InChI=1S/C40H46N4O6/c1-19(13-21(3)45)39-25(7)31-15-29-23(5)27(9-11-37(47)48)33(41-29)18-34-28(10-12-38(49)50)24(6)30(42-34)16-35-40(20(2)14-22(4)46)26(8)32(44-35)17-36(39)43-31/h15-20,43-44H,9-14H2,1-8H3,(H,47,48)(H,49,50)/b29-15-,30-16-,31-15-,32-17-,33-18-,34-18-,35-16-,36-17-.

What are the key properties of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 678.83 g/mol, XLogP of 8.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 10327199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).