3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C45H61N5O7 — CID 152763755

About 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 152763755) has the molecular formula C45H61N5O7 and a molecular weight of 784.01 g/mol. Its IUPAC name is 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-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-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 152763755
• Molecular Formula: C45H61N5O7
• Molecular Weight: 784.01 g/mol
• Exact Mass: 783.46
• IUPAC Name: 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: CCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCO)C(CCC(=O)O)C3C
• InChI: InChI=1S/C45H61N5O7/c1-9-11-12-13-14-20-57-29(7)41-27(5)35-22-34-26(4)31(16-17-39(52)53)43(49-34)32(21-40(54)56-8)44-42(45(55)46-18-15-19-51)28(6)36(50-44)23-37-30(10-2)25(3)33(47-37)24-38(41)48-35/h22-24,26,29,31,47-48,51H,9-21H2,1-8H3,(H,46,55)(H,52,53)/b33-24-,34-22-,35-22-,36-23-,37-23-,38-24-,43-32-,44-32-
• InChIKey: WSDUZQVIHZAQLF-FMWPKQHVSA-N
• XLogP: 8.44
• TPSA: 179.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.01
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-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-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 152763755) is 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-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-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-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-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is CCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCO)C(CCC(=O)O)C3C.

What is the InChIKey of 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is WSDUZQVIHZAQLF-FMWPKQHVSA-N. The full InChI is InChI=1S/C45H61N5O7/c1-9-11-12-13-14-20-57-29(7)41-27(5)35-22-34-26(4)31(16-17-39(52)53)43(49-34)32(21-40(54)56-8)44-42(45(55)46-18-15-19-51)28(6)36(50-44)23-37-30(10-2)25(3)33(47-37)24-38(41)48-35/h22-24,26,29,31,47-48,51H,9-21H2,1-8H3,(H,46,55)(H,52,53)/b33-24-,34-22-,35-22-,36-23-,37-23-,38-24-,43-32-,44-32-.

What are the key properties of 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 784.01 g/mol, XLogP of 8.44, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 152763755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).