methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C46H62N6O8 — CID 146640524

About methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 146640524) has the molecular formula C46H62N6O8 and a molecular weight of 827.04 g/mol. Its IUPAC name is methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 146640524
• Molecular Formula: C46H62N6O8
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.46
• IUPAC Name: methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCN)C(CCC(=O)OC)C3C
• InChI: InChI=1S/C46H62N6O8/c1-9-31-27(3)35-24-37-29(5)33(13-14-41(53)56-7)44(51-37)34(23-42(54)57-8)45-43(46(55)48-16-12-18-59-20-22-60-21-19-58-17-11-15-47)30(6)38(52-45)26-40-32(10-2)28(4)36(50-40)25-39(31)49-35/h9,24-26,29,33,49-50H,1,10-23,47H2,2-8H3,(H,48,55)/b35-24-,36-25-,37-24-,38-26-,39-25-,40-26-,44-34-,45-34-
• InChIKey: VPCOKRQYZMQWQZ-ZFJYXOGQSA-N
• XLogP: 6.53
• TPSA: 192.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 146640524) is methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCN)C(CCC(=O)OC)C3C.

What is the InChIKey of methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is VPCOKRQYZMQWQZ-ZFJYXOGQSA-N. The full InChI is InChI=1S/C46H62N6O8/c1-9-31-27(3)35-24-37-29(5)33(13-14-41(53)56-7)44(51-37)34(23-42(54)57-8)45-43(46(55)48-16-12-18-59-20-22-60-21-19-58-17-11-15-47)30(6)38(52-45)26-40-32(10-2)28(4)36(50-40)25-39(31)49-35/h9,24-26,29,33,49-50H,1,10-23,47H2,2-8H3,(H,48,55)/b35-24-,36-25-,37-24-,38-26-,39-25-,40-26-,44-34-,45-34-.

What are the key properties of methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?

methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 827.04 g/mol, XLogP of 6.53, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 146640524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).