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

C40H49N5O9 — CID 152764645

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

3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 152764645) has the molecular formula C40H49N5O9 and a molecular weight of 743.86 g/mol. Its IUPAC name is 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 152764645
• Molecular Formula: C40H49N5O9
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.35
• IUPAC Name: 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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)NCCOCCOC(C)=O)C(CCC(=O)O)C4C)c(C)c3CO
• InChI: InChI=1S/C40H49N5O9/c1-8-25-20(2)30-17-34-28(19-46)22(4)29(43-34)16-31-21(3)26(9-10-35(48)49)38(44-31)27(15-36(50)52-7)39-37(23(5)32(45-39)18-33(25)42-30)40(51)41-11-12-53-13-14-54-24(6)47/h16-18,21,26,42-43,46H,8-15,19H2,1-7H3,(H,41,51)(H,48,49)/b29-16-,30-17-,31-16-,32-18-,33-18-,34-17-,38-27-,39-27-
• InChIKey: DLUKASTXXOGEAN-JOIJRGJRSA-N
• XLogP: 5.08
• TPSA: 205.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 152764645) is 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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)NCCOCCOC(C)=O)C(CCC(=O)O)C4C)c(C)c3CO.

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

The InChIKey is DLUKASTXXOGEAN-JOIJRGJRSA-N. The full InChI is InChI=1S/C40H49N5O9/c1-8-25-20(2)30-17-34-28(19-46)22(4)29(43-34)16-31-21(3)26(9-10-35(48)49)38(44-31)27(15-36(50)52-7)39-37(23(5)32(45-39)18-33(25)42-30)40(51)41-11-12-53-13-14-54-24(6)47/h16-18,21,26,42-43,46H,8-15,19H2,1-7H3,(H,41,51)(H,48,49)/b29-16-,30-17-,31-16-,32-18-,33-18-,34-17-,38-27-,39-27-.

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

3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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 743.86 g/mol, XLogP of 5.08, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-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 152764645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).