5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide

C80H74N16O4 — CID 101073407

About 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide

5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide (PubChem CID 101073407) has the molecular formula C80H74N16O4 and a molecular weight of 1323.58 g/mol. Its IUPAC name is 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide
• PubChem CID: 101073407
• Molecular Formula: C80H74N16O4
• Molecular Weight: 1323.58 g/mol
• Exact Mass: 1322.61
• IUPAC Name: 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide
• SMILES: O=C(CCCCc1cnccn1)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCc5cnccn5)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCc5cnccn5)cc4)c4nc(c(-c5ccc(NC(=O)CCCCc6cnccn6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C80H74N16O4/c97-73(13-5-1-9-61-49-81-41-45-85-61)89-57-25-17-53(18-26-57)77-65-33-35-67(93-65)78(54-19-27-58(28-20-54)90-74(98)14-6-2-10-62-50-82-42-46-86-62)69-37-39-71(95-69)80(56-23-31-60(32-24-56)92-76(100)16-8-4-12-64-52-84-44-48-88-64)72-40-38-70(96-72)79(68-36-34-66(77)94-68)55-21-29-59(30-22-55)91-75(99)15-7-3-11-63-51-83-43-47-87-63/h17-52,93,96H,1-16H2,(H,89,97)(H,90,98)(H,91,99)(H,92,100)/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-
• InChIKey: IHJAJUSDTPXKSF-ZEQKYEIZSA-N
• XLogP: 15.89
• TPSA: 276.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1323.58
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide?

The IUPAC name of 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide (CID 101073407) is 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide.

What is the SMILES notation for 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide?

The canonical SMILES for 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide is O=C(CCCCc1cnccn1)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCCCc5cnccn5)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCCCc5cnccn5)cc4)c4nc(c(-c5ccc(NC(=O)CCCCc6cnccn6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide?

The InChIKey is IHJAJUSDTPXKSF-ZEQKYEIZSA-N. The full InChI is InChI=1S/C80H74N16O4/c97-73(13-5-1-9-61-49-81-41-45-85-61)89-57-25-17-53(18-26-57)77-65-33-35-67(93-65)78(54-19-27-58(28-20-54)90-74(98)14-6-2-10-62-50-82-42-46-86-62)69-37-39-71(95-69)80(56-23-31-60(32-24-56)92-76(100)16-8-4-12-64-52-84-44-48-88-64)72-40-38-70(96-72)79(68-36-34-66(77)94-68)55-21-29-59(30-22-55)91-75(99)15-7-3-11-63-51-83-43-47-87-63/h17-52,93,96H,1-16H2,(H,89,97)(H,90,98)(H,91,99)(H,92,100)/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-.

What are the key properties of 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide?

5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide has a molecular weight of 1323.58 g/mol, XLogP of 15.89, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyrazin-2-yl-N-[4-[10,15,20-tris[4-(5-pyrazin-2-ylpentanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide is sourced from PubChem (CID 101073407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).