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

C38H47N5O6 — CID 152763753

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

3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 152763753) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is 3-[8,13-diethyl-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-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 152763753
• Molecular Formula: C38H47N5O6
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.35
• IUPAC Name: 3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-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)NCCCO)C(CCC(=O)O)C4C)c(C)c3CC
• InChI: InChI=1S/C38H47N5O6/c1-8-23-19(3)27-16-29-21(5)25(11-12-33(45)46)36(42-29)26(15-34(47)49-7)37-35(38(48)39-13-10-14-44)22(6)30(43-37)18-32-24(9-2)20(4)28(41-32)17-31(23)40-27/h16-18,21,25,40-41,44H,8-15H2,1-7H3,(H,39,48)(H,45,46)/b27-16-,28-17-,29-16-,30-18-,31-17-,32-18-,36-26-,37-26-
• InChIKey: PLTVSLGIEIGBOM-ZDGGHJJRSA-N
• XLogP: 5.95
• TPSA: 170.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-diethyl-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-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 152763753) is 3-[8,13-diethyl-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-[8,13-diethyl-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-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-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)NCCCO)C(CCC(=O)O)C4C)c(C)c3CC.

What is the InChIKey of 3-[8,13-diethyl-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 PLTVSLGIEIGBOM-ZDGGHJJRSA-N. The full InChI is InChI=1S/C38H47N5O6/c1-8-23-19(3)27-16-29-21(5)25(11-12-33(45)46)36(42-29)26(15-34(47)49-7)37-35(38(48)39-13-10-14-44)22(6)30(43-37)18-32-24(9-2)20(4)28(41-32)17-31(23)40-27/h16-18,21,25,40-41,44H,8-15H2,1-7H3,(H,39,48)(H,45,46)/b27-16-,28-17-,29-16-,30-18-,31-17-,32-18-,36-26-,37-26-.

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

3-[8,13-diethyl-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 669.82 g/mol, XLogP of 5.95, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-diethyl-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 152763753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).