2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C38H49N5O8 — CID 50913330

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 50913330) has the molecular formula C38H49N5O8 and a molecular weight of 703.84 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 50913330
• Molecular Formula: C38H49N5O8
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.36
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5C(C)O)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C.NC(CO)(CO)CO
• InChI: InChI=1S/C34H38N4O5.C4H11NO3/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(36-25)15-30-23(9-11-33(42)43)18(4)26(37-30)14-31-34(20(6)39)19(5)27(38-31)13-28(21)35-24;5-4(1-6,2-7)3-8/h12-15,20,35,38-39H,7-11H2,1-6H3,(H,40,41)(H,42,43);6-8H,1-3,5H2/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-
• InChIKey: BQHCYGBGVVPKLU-DRLFZNBHSA-N
• XLogP: 4.80
• TPSA: 238.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 50913330) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5C(C)O)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is BQHCYGBGVVPKLU-DRLFZNBHSA-N. The full InChI is InChI=1S/C34H38N4O5.C4H11NO3/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(40)41)29(36-25)15-30-23(9-11-33(42)43)18(4)26(37-30)14-31-34(20(6)39)19(5)27(38-31)13-28(21)35-24;5-4(1-6,2-7)3-8/h12-15,20,35,38-39H,7-11H2,1-6H3,(H,40,41)(H,42,43);6-8H,1-3,5H2/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-;.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 703.84 g/mol, XLogP of 4.80, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[18-(2-carboxyethyl)-8-ethyl-13-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 50913330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).