3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid

C44H58N4O5S — CID 101498013

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

3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 101498013) has the molecular formula C44H58N4O5S and a molecular weight of 755.04 g/mol. Its IUPAC name is 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 101498013
• Molecular Formula: C44H58N4O5S
• Molecular Weight: 755.04 g/mol
• Exact Mass: 754.41
• IUPAC Name: 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CCCCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)S)C(CCC(=O)O)=C4C)c(C)c3C(C)OCCCCC
• InChI: InChI=1S/C44H58N4O5S/c1-9-11-13-19-52-29(7)43-27(5)35-21-33-25(3)31(15-17-41(49)50)37(45-33)24-38-32(16-18-42(51)54)26(4)34(46-38)22-39-44(30(8)53-20-14-12-10-2)28(6)36(48-39)23-40(43)47-35/h21-24,29-30,47-48H,9-20H2,1-8H3,(H,49,50)(H,51,54)/b33-21-,34-22-,35-21-,36-23-,37-24-,38-24-,39-22-,40-23-
• InChIKey: BIPWJDWBXORLMI-OKYITIEZSA-N
• XLogP: 11.43
• TPSA: 130.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.04
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 101498013) is 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid is CCCCCOC(C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)S)C(CCC(=O)O)=C4C)c(C)c3C(C)OCCCCC.

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

The InChIKey is BIPWJDWBXORLMI-OKYITIEZSA-N. The full InChI is InChI=1S/C44H58N4O5S/c1-9-11-13-19-52-29(7)43-27(5)35-21-33-25(3)31(15-17-41(49)50)37(45-33)24-38-32(16-18-42(51)54)26(4)34(46-38)22-39-44(30(8)53-20-14-12-10-2)28(6)36(48-39)23-40(43)47-35/h21-24,29-30,47-48H,9-20H2,1-8H3,(H,49,50)(H,51,54)/b33-21-,34-22-,35-21-,36-23-,37-24-,38-24-,39-22-,40-23-.

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

3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 755.04 g/mol, XLogP of 11.43, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,7,12,17-tetramethyl-18-(3-oxo-3-sulfanylpropyl)-8,13-bis(1-pentoxyethyl)-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 101498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).