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

C34H34N4O4S2 — CID 135566263

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

3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 135566263) has the molecular formula C34H34N4O4S2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 135566263
• Molecular Formula: C34H34N4O4S2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=C(S)c1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3[C@@H]1CS1
• InChI: InChI=1S/C34H34N4O4S2/c1-15-20(6-8-31(39)40)26-13-27-21(7-9-32(41)42)16(2)23(36-27)11-28-33(19(5)43)17(3)25(37-28)12-29-34(30-14-44-30)18(4)24(38-29)10-22(15)35-26/h10-13,30,36-37,43H,5-9,14H2,1-4H3,(H,39,40)(H,41,42)/b22-10-,23-11-,24-10-,25-12-,26-13-,27-13-,28-11-,29-12-/t30-/m0/s1
• InChIKey: KOHXTMZRJCPFIT-YNCPYWEGSA-N
• XLogP: 7.69
• 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	626.80
LogP ≤ 5	7.69
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)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 135566263) is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid is C=C(S)c1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C(C)=C3[C@@H]1CS1.

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

The InChIKey is KOHXTMZRJCPFIT-YNCPYWEGSA-N. The full InChI is InChI=1S/C34H34N4O4S2/c1-15-20(6-8-31(39)40)26-13-27-21(7-9-32(41)42)16(2)23(36-27)11-28-33(19(5)43)17(3)25(37-28)12-29-34(30-14-44-30)18(4)24(38-29)10-22(15)35-26/h10-13,30,36-37,43H,5-9,14H2,1-4H3,(H,39,40)(H,41,42)/b22-10-,23-11-,24-10-,25-12-,26-13-,27-13-,28-11-,29-12-/t30-/m0/s1.

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

3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 626.80 g/mol, XLogP of 7.69, 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)-3,8,13,17-tetramethyl-7-(1-sulfanylethenyl)-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135566263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).