3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C36H44N6O5 — CID 54316732

About 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 54316732) has the molecular formula C36H44N6O5 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 54316732
• Molecular Formula: C36H44N6O5
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.34
• IUPAC Name: 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: CCCCC(N)(N)C(=O)C1=c2[nH]c(cc2C)=Cc2[nH]c(c(CCC(=O)O)c2C)C=c2[nH]c(c(C)c2CCC(=O)O)=Cc2[nH]c1cc2C
• InChI: InChI=1S/C36H44N6O5/c1-6-7-12-36(37,38)35(47)33-30-14-18(2)25(40-30)16-27-21(5)24(9-11-32(45)46)29(42-27)17-28-23(8-10-31(43)44)20(4)26(41-28)15-22-13-19(3)34(33)39-22/h13-17,39-42H,6-12,37-38H2,1-5H3,(H,43,44)(H,45,46)
• InChIKey: SMYSOYVMKJINTG-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 206.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 54316732) is 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is CCCCC(N)(N)C(=O)C1=c2[nH]c(cc2C)=Cc2[nH]c(c(CCC(=O)O)c2C)C=c2[nH]c(c(C)c2CCC(=O)O)=Cc2[nH]c1cc2C.

What is the InChIKey of 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is SMYSOYVMKJINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5/c1-6-7-12-36(37,38)35(47)33-30-14-18(2)25(40-30)16-27-21(5)24(9-11-32(45)46)29(42-27)17-28-23(8-10-31(43)44)20(4)26(41-28)15-22-13-19(3)34(33)39-22/h13-17,39-42H,6-12,37-38H2,1-5H3,(H,43,44)(H,45,46).

What are the key properties of 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 640.79 g/mol, XLogP of 1.64, 11 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-10-(2,2-diaminohexanoyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 54316732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).