4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide

C94H107N7O5 — CID 139212429

About 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide

4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide (PubChem CID 139212429) has the molecular formula C94H107N7O5 and a molecular weight of 1414.93 g/mol. Its IUPAC name is 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
• PubChem CID: 139212429
• Molecular Formula: C94H107N7O5
• Molecular Weight: 1414.93 g/mol
• Exact Mass: 1413.83
• IUPAC Name: 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
• SMILES: CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@@H](C)NC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H](/C=C/c7ccccc7)C[C@H]8C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C94H107N7O5/c1-6-9-12-15-18-24-59-104-76-45-35-69(36-46-76)90-83-53-51-81(97-83)89(68-31-41-74(42-32-68)96-93(102)66(5)95-94(103)72-33-43-75(44-34-72)101-63-79-65(4)62-73(80(79)64-101)30-29-67-27-22-21-23-28-67)82-52-54-84(98-82)91(70-37-47-77(48-38-70)105-60-25-19-16-13-10-7-2)86-56-58-88(100-86)92(87-57-55-85(90)99-87)71-39-49-78(50-40-71)106-61-26-20-17-14-11-8-3/h21-23,27-58,65-66,73,79-80,97,100H,6-20,24-26,59-64H2,1-5H3,(H,95,103)(H,96,102)/b30-29+,89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-/t65-,66-,73+,79+,80-/m1/s1
• InChIKey: CPDLSZONTUTMDJ-PPJATLONSA-N
• XLogP: 23.72
• TPSA: 146.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1414.93
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?

The IUPAC name of 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide (CID 139212429) is 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide.

What is the SMILES notation for 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?

The canonical SMILES for 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@@H](C)NC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H](/C=C/c7ccccc7)C[C@H]8C)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?

The InChIKey is CPDLSZONTUTMDJ-PPJATLONSA-N. The full InChI is InChI=1S/C94H107N7O5/c1-6-9-12-15-18-24-59-104-76-45-35-69(36-46-76)90-83-53-51-81(97-83)89(68-31-41-74(42-32-68)96-93(102)66(5)95-94(103)72-33-43-75(44-34-72)101-63-79-65(4)62-73(80(79)64-101)30-29-67-27-22-21-23-28-67)82-52-54-84(98-82)91(70-37-47-77(48-38-70)105-60-25-19-16-13-10-7-2)86-56-58-88(100-86)92(87-57-55-85(90)99-87)71-39-49-78(50-40-71)106-61-26-20-17-14-11-8-3/h21-23,27-58,65-66,73,79-80,97,100H,6-20,24-26,59-64H2,1-5H3,(H,95,103)(H,96,102)/b30-29+,89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-/t65-,66-,73+,79+,80-/m1/s1.

What are the key properties of 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?

4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide has a molecular weight of 1414.93 g/mol, XLogP of 23.72, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide is sourced from PubChem (CID 139212429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).