2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid

C50H38N6O5 — CID 136805901

About 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid

2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid (PubChem CID 136805901) has the molecular formula C50H38N6O5 and a molecular weight of 802.89 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid
• PubChem CID: 136805901
• Molecular Formula: C50H38N6O5
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.29
• IUPAC Name: 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)C/C(O)=N\c1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C50H38N6O5/c57-44(28-56(29-45(58)59)30-46(60)61)55-35-19-11-10-18-34(35)50-42-26-24-40(53-42)48(32-14-6-2-7-15-32)38-22-20-36(51-38)47(31-12-4-1-5-13-31)37-21-23-39(52-37)49(33-16-8-3-9-17-33)41-25-27-43(50)54-41/h1-27,51,54H,28-30H2,(H,55,57)(H,58,59)(H,60,61)/b47-36-,47-37-,48-38-,48-40-,49-39-,49-41-,50-42-,50-43-
• InChIKey: IWZZZVOGMXTLRH-GSUDABABSA-N
• XLogP: 10.38
• TPSA: 167.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid (CID 136805901) is 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C/C(O)=N\c1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid?

The InChIKey is IWZZZVOGMXTLRH-GSUDABABSA-N. The full InChI is InChI=1S/C50H38N6O5/c57-44(28-56(29-45(58)59)30-46(60)61)55-35-19-11-10-18-34(35)50-42-26-24-40(53-42)48(32-14-6-2-7-15-32)38-22-20-36(51-38)47(31-12-4-1-5-13-31)37-21-23-39(52-37)49(33-16-8-3-9-17-33)41-25-27-43(50)54-41/h1-27,51,54H,28-30H2,(H,55,57)(H,58,59)(H,60,61)/b47-36-,47-37-,48-38-,48-40-,49-39-,49-41-,50-42-,50-43-.

What are the key properties of 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid?

2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid has a molecular weight of 802.89 g/mol, XLogP of 10.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-hydroxy-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminoethyl]amino]acetic acid is sourced from PubChem (CID 136805901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).