3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

C38H46N6O7 — CID 152764652

About 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid

3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (PubChem CID 152764652) has the molecular formula C38H46N6O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
• PubChem CID: 152764652
• Molecular Formula: C38H46N6O7
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.34
• IUPAC Name: 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/CC(=O)OC)C4=N/C(=C\C1=N2)C(C)=C4C(=O)NCCOCCN)C(CCC(=O)O)C3C
• InChI: InChI=1S/C38H46N6O7/c1-7-23-19(2)28-16-32-26(18-45)21(4)27(42-32)15-29-20(3)24(8-9-33(46)47)36(43-29)25(14-34(48)50-6)37-35(38(49)40-11-13-51-12-10-39)22(5)30(44-37)17-31(23)41-28/h15-18,20,24,43,45H,7-14,39H2,1-6H3,(H,40,49)(H,46,47)/b26-18?,28-16-,29-15-,30-17-,36-25-
• InChIKey: FUAXBYAXHXJRGA-WKHUTJISSA-N
• XLogP: 4.40
• TPSA: 197.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid (CID 152764652) is 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid is CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/CC(=O)OC)C4=N/C(=C\C1=N2)C(C)=C4C(=O)NCCOCCN)C(CCC(=O)O)C3C.

What is the InChIKey of 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

The InChIKey is FUAXBYAXHXJRGA-WKHUTJISSA-N. The full InChI is InChI=1S/C38H46N6O7/c1-7-23-19(2)28-16-32-26(18-45)21(4)27(42-32)15-29-20(3)24(8-9-33(46)47)36(43-29)25(14-34(48)50-6)37-35(38(49)40-11-13-51-12-10-39)22(5)30(44-37)17-31(23)41-28/h15-18,20,24,43,45H,7-14,39H2,1-6H3,(H,40,49)(H,46,47)/b26-18?,28-16-,29-15-,30-17-,36-25-.

What are the key properties of 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid?

3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid has a molecular weight of 698.82 g/mol, XLogP of 4.40, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 152764652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).