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

C34H34N4O4S2 — CID 135567236

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

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 135567236) has the molecular formula C34H34N4O4S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 135567236
• Molecular Formula: C34H34N4O4S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C([C@@H]2CS2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C([C@H]1CS1)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C
• InChI: InChI=1S/C34H34N4O4S2/c1-15-19(5-7-31(39)40)25-12-26-20(6-8-32(41)42)16(2)22(36-26)10-27-34(30-14-44-30)18(4)24(38-27)11-28-33(29-13-43-29)17(3)23(37-28)9-21(15)35-25/h9-12,29-30,35-36H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)/b21-9-,22-10-,23-9-,24-11-,25-12-,26-12-,27-10-,28-11-/t29-,30+/m1/s1
• InChIKey: LHAVNOIYQFLDKS-HUXWYXISSA-N
• XLogP: 7.06
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid (CID 135567236) is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid is CC1=C([C@@H]2CS2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C([C@H]1CS1)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.

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

The InChIKey is LHAVNOIYQFLDKS-HUXWYXISSA-N. The full InChI is InChI=1S/C34H34N4O4S2/c1-15-19(5-7-31(39)40)25-12-26-20(6-8-32(41)42)16(2)22(36-26)10-27-34(30-14-44-30)18(4)24(38-27)11-28-33(29-13-43-29)17(3)23(37-28)9-21(15)35-25/h9-12,29-30,35-36H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)/b21-9-,22-10-,23-9-,24-11-,25-12-,26-12-,27-10-,28-11-/t29-,30+/m1/s1.

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

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 626.80 g/mol, XLogP of 7.06, 8 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-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135567236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).