3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C35H40N4O6 — CID 171688032

About 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 171688032) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 171688032
• Molecular Formula: C35H40N4O6
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.29
• IUPAC Name: 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• SMILES: COC(C)C1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
• InChI: InChI=1S/C35H40N4O6/c1-16-22(8-10-32(41)42)28-15-29-23(9-11-33(43)44)17(2)25(37-29)13-30-34(20(5)40)18(3)27(38-30)14-31-35(21(6)45-7)19(4)26(39-31)12-24(16)36-28/h12-15,20-21,37-38,40H,8-11H2,1-7H3,(H,41,42)(H,43,44)/b24-12-,25-13-,26-12-,27-14-,28-15-,29-15-,30-13-,31-14-
• InChIKey: HPGSOBUMYBTVST-DRBVLQJSSA-N
• XLogP: 6.76
• TPSA: 161.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 171688032) is 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is COC(C)C1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is HPGSOBUMYBTVST-DRBVLQJSSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-16-22(8-10-32(41)42)28-15-29-23(9-11-33(43)44)17(2)25(37-29)13-30-34(20(5)40)18(3)27(38-30)14-31-35(21(6)45-7)19(4)26(39-31)12-24(16)36-28/h12-15,20-21,37-38,40H,8-11H2,1-7H3,(H,41,42)(H,43,44)/b24-12-,25-13-,26-12-,27-14-,28-15-,29-15-,30-13-,31-14-.

What are the key properties of 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 612.73 g/mol, XLogP of 6.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 171688032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).