3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

C34H38N4O4S2 — CID 156620413

About 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 156620413) has the molecular formula C34H38N4O4S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 156620413
• Molecular Formula: C34H38N4O4S2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.23
• IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C(CCS)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(CCS)=C3C
• InChI: InChI=1S/C34H38N4O4S2/c1-17-21(5-7-33(39)40)31-16-32-22(6-8-34(41)42)18(2)27(38-32)14-30-24(10-12-44)20(4)28(37-30)15-29-23(9-11-43)19(3)26(35-29)13-25(17)36-31/h13-16,36,38,43-44H,5-12H2,1-4H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-
• InChIKey: AALSVFRLLQKYNA-UJYVZMRRSA-N
• XLogP: 7.47
• TPSA: 131.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid (CID 156620413) is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCS)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(CCS)=C3C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is AALSVFRLLQKYNA-UJYVZMRRSA-N. The full InChI is InChI=1S/C34H38N4O4S2/c1-17-21(5-7-33(39)40)31-16-32-22(6-8-34(41)42)18(2)27(38-32)14-30-24(10-12-44)20(4)28(37-30)15-29-23(9-11-43)19(3)26(35-29)13-25(17)36-31/h13-16,36,38,43-44H,5-12H2,1-4H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-15-,30-14-,31-16-,32-16-.

What are the key properties of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 630.84 g/mol, XLogP of 7.47, 10 rotatable bonds, 6 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(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 156620413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).