3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C34H38N4O6 — CID 7129833

About 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 7129833) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 7129833
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5[C@@H](C)O)c(C)c4[C@@H](C)O)C(C)=C3CCC(=O)O
• InChI: InChI=1S/C34H38N4O6/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/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1
• InChIKey: KFKRXESVMDBTNQ-XEAGYAAOSA-N
• XLogP: 6.63
• TPSA: 172.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 7129833) is 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5[C@@H](C)O)c(C)c4[C@@H](C)O)C(C)=C3CCC(=O)O.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is KFKRXESVMDBTNQ-XEAGYAAOSA-N. The full InChI is InChI=1S/C34H38N4O6/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/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/t19-,20-/m1/s1.

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.63, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 7129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).