3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C38H47N5O8 — CID 152765001

About 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 152765001) has the molecular formula C38H47N5O8 and a molecular weight of 701.82 g/mol. Its IUPAC name is 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 152765001
• Molecular Formula: C38H47N5O8
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.34
• IUPAC Name: 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)NCCOCCO)C(CCC(=O)O)C4C)c(C)c3CO
• InChI: InChI=1S/C38H47N5O8/c1-7-23-19(2)28-16-32-26(18-45)21(4)27(41-32)15-29-20(3)24(8-9-33(46)47)36(42-29)25(14-34(48)50-6)37-35(38(49)39-10-12-51-13-11-44)22(5)30(43-37)17-31(23)40-28/h15-17,20,24,40-41,44-45H,7-14,18H2,1-6H3,(H,39,49)(H,46,47)/b27-15-,28-16-,29-15-,30-17-,31-17-,32-16-,36-25-,37-25-
• InChIKey: MPMQMFAGWQXJEX-MMKYDLSKSA-N
• XLogP: 4.51
• TPSA: 199.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 152765001) is 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)NCCOCCO)C(CCC(=O)O)C4C)c(C)c3CO.

What is the InChIKey of 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is MPMQMFAGWQXJEX-MMKYDLSKSA-N. The full InChI is InChI=1S/C38H47N5O8/c1-7-23-19(2)28-16-32-26(18-45)21(4)27(41-32)15-29-20(3)24(8-9-33(46)47)36(42-29)25(14-34(48)50-6)37-35(38(49)39-10-12-51-13-11-44)22(5)30(43-37)17-31(23)40-28/h15-17,20,24,40-41,44-45H,7-14,18H2,1-6H3,(H,39,49)(H,46,47)/b27-15-,28-16-,29-15-,30-17-,31-17-,32-16-,36-25-,37-25-.

What are the key properties of 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 701.82 g/mol, XLogP of 4.51, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 152765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).