18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

C39H48N6O5 — CID 165055352

About 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (PubChem CID 165055352) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
• PubChem CID: 165055352
• Molecular Formula: C39H48N6O5
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.37
• IUPAC Name: 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)NCCNCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)C(CCC(=O)O)C3C
• InChI: InChI=1S/C39H48N6O5/c1-8-13-40-14-15-41-34(46)16-27-37-26(11-12-35(47)48)22(6)30(44-37)17-28-20(4)24(9-2)32(42-28)18-29-21(5)25(10-3)33(43-29)19-31-23(7)36(39(49)50)38(27)45-31/h9,17-19,22,26,40,42-43H,2,8,10-16H2,1,3-7H3,(H,41,46)(H,47,48)(H,49,50)/b28-17-,29-18-,30-17-,31-19-,32-18-,33-19-,37-27-,38-27-
• InChIKey: XFAPOUXFZPPDKF-XQPXWEERSA-N
• XLogP: 6.56
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?

The IUPAC name of 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid (CID 165055352) is 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid.

What is the SMILES notation for 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?

The canonical SMILES for 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)NCCNCCC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)C(CCC(=O)O)C3C.

What is the InChIKey of 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?

The InChIKey is XFAPOUXFZPPDKF-XQPXWEERSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-8-13-40-14-15-41-34(46)16-27-37-26(11-12-35(47)48)22(6)30(44-37)17-28-20(4)24(9-2)32(42-28)18-29-21(5)25(10-3)33(43-29)19-31-23(7)36(39(49)50)38(27)45-31/h9,17-19,22,26,40,42-43H,2,8,10-16H2,1,3-7H3,(H,41,46)(H,47,48)(H,49,50)/b28-17-,29-18-,30-17-,31-19-,32-18-,33-19-,37-27-,38-27-.

What are the key properties of 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid?

18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid has a molecular weight of 680.85 g/mol, XLogP of 6.56, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-20-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 165055352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).