3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide

C55H43F4N7O6S2 — CID 137229906

About 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide

3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide (PubChem CID 137229906) has the molecular formula C55H43F4N7O6S2 and a molecular weight of 1038.12 g/mol. Its IUPAC name is 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide
• PubChem CID: 137229906
• Molecular Formula: C55H43F4N7O6S2
• Molecular Weight: 1038.12 g/mol
• Exact Mass: 1037.27
• IUPAC Name: 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide
• SMILES: O=C(CCN1C(=O)C=CC1O)NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C55H43F4N7O6S2/c56-51-50(52(57)54(59)55(53(51)58)61-22-25-74-73-24-21-60-43(70)20-23-66-44(71)18-19-45(66)72)49-41-16-14-39(64-41)47(30-5-2-8-33(68)27-30)37-12-10-35(62-37)46(29-4-1-7-32(67)26-29)36-11-13-38(63-36)48(40-15-17-42(49)65-40)31-6-3-9-34(69)28-31/h1-19,26-28,44,61-62,65,67-69,71H,20-25H2,(H,60,70)/b46-35-,46-36-,47-37-,47-39-,48-38-,48-40-,49-41+,49-42+
• InChIKey: AQJMUTNPEHKTOH-GTZUKOFPSA-N
• XLogP: 11.01
• TPSA: 199.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.12
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide?

The IUPAC name of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide (CID 137229906) is 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide.

What is the SMILES notation for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide?

The canonical SMILES for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide is O=C(CCN1C(=O)C=CC1O)NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide?

The InChIKey is AQJMUTNPEHKTOH-GTZUKOFPSA-N. The full InChI is InChI=1S/C55H43F4N7O6S2/c56-51-50(52(57)54(59)55(53(51)58)61-22-25-74-73-24-21-60-43(70)20-23-66-44(71)18-19-45(66)72)49-41-16-14-39(64-41)47(30-5-2-8-33(68)27-30)37-12-10-35(62-37)46(29-4-1-7-32(67)26-29)36-11-13-38(63-36)48(40-15-17-42(49)65-40)31-6-3-9-34(69)28-31/h1-19,26-28,44,61-62,65,67-69,71H,20-25H2,(H,60,70)/b46-35-,46-36-,47-37-,47-39-,48-38-,48-40-,49-41+,49-42+.

What are the key properties of 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide?

3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide has a molecular weight of 1038.12 g/mol, XLogP of 11.01, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide is sourced from PubChem (CID 137229906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).