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

C34H36N4O4S2 — CID 170855681

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

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 170855681) has the molecular formula C34H36N4O4S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 170855681
• Molecular Formula: C34H36N4O4S2
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.22
• IUPAC Name: 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C([C@H]1CS1)=C5C)c([C@H](C)S)c4C)c(C)c3CCC(=O)O
• InChI: InChI=1S/C34H36N4O4S2/c1-15-20(6-8-31(39)40)26-13-27-21(7-9-32(41)42)16(2)23(36-27)11-29-34(30-14-44-30)18(4)25(38-29)12-28-33(19(5)43)17(3)24(37-28)10-22(15)35-26/h10-13,19,30,35,37,43H,6-9,14H2,1-5H3,(H,39,40)(H,41,42)/b22-10-,23-11-,24-10-,25-12-,26-13-,27-13-,28-12-,29-11-/t19-,30+/m0/s1
• InChIKey: ZRFDILJQEBHMFC-BXEFQDSCSA-N
• XLogP: 7.78
• TPSA: 131.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'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-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 170855681) is 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C([C@H]1CS1)=C5C)c([C@H](C)S)c4C)c(C)c3CCC(=O)O.

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

The InChIKey is ZRFDILJQEBHMFC-BXEFQDSCSA-N. The full InChI is InChI=1S/C34H36N4O4S2/c1-15-20(6-8-31(39)40)26-13-27-21(7-9-32(41)42)16(2)23(36-27)11-29-34(30-14-44-30)18(4)25(38-29)12-28-33(19(5)43)17(3)24(37-28)10-22(15)35-26/h10-13,19,30,35,37,43H,6-9,14H2,1-5H3,(H,39,40)(H,41,42)/b22-10-,23-11-,24-10-,25-12-,26-13-,27-13-,28-12-,29-11-/t19-,30+/m0/s1.

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

3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 628.82 g/mol, XLogP of 7.78, 8 rotatable bonds, 5 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-[(1S)-1-sulfanylethyl]-13-[(2S)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 170855681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).