3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C68H75N9O8 — CID 11389186

About 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 11389186) has the molecular formula C68H75N9O8 and a molecular weight of 1146.40 g/mol. Its IUPAC name is 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 11389186
• Molecular Formula: C68H75N9O8
• Molecular Weight: 1146.40 g/mol
• Exact Mass: 1145.57
• IUPAC Name: 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-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)NC(C)c1c(C)c2cc5[nH]c(cc6nc(cc7nc(cc1[nH]2)C(C)=C7CCC(=O)O)C(CCC(=O)O)=C6C)c(C)c5CC)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C
• InChI: InChI=1S/C68H75N9O8/c1-13-41-31(3)47-23-49-33(5)43(15-19-63(78)79)57(72-49)29-59-45(17-21-65(82)83)35(7)51(74-59)27-61-67(37(9)53(76-61)25-55(41)70-47)39(11)69-40(12)68-38(10)54-26-56-42(14-2)32(4)48(71-56)24-50-34(6)44(16-20-64(80)81)58(73-50)30-60-46(18-22-66(84)85)36(8)52(75-60)28-62(68)77-54/h23-30,39-40,69-71,76-77H,13-22H2,1-12H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)/b47-23-,48-24-,49-23-,50-24-,51-27-,52-28-,53-25-,54-26-,55-25-,56-26-,57-29-,58-30-,59-29-,60-30-,61-27-,62-28-
• InChIKey: RNBDUPVQQDHRTJ-YXVLKNDFSA-N
• XLogP: 14.90
• TPSA: 275.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.40
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 11389186) is 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-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)NC(C)c1c(C)c2cc5[nH]c(cc6nc(cc7nc(cc1[nH]2)C(C)=C7CCC(=O)O)C(CCC(=O)O)=C6C)c(C)c5CC)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C.

What is the InChIKey of 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is RNBDUPVQQDHRTJ-YXVLKNDFSA-N. The full InChI is InChI=1S/C68H75N9O8/c1-13-41-31(3)47-23-49-33(5)43(15-19-63(78)79)57(72-49)29-59-45(17-21-65(82)83)35(7)51(74-59)27-61-67(37(9)53(76-61)25-55(41)70-47)39(11)69-40(12)68-38(10)54-26-56-42(14-2)32(4)48(71-56)24-50-34(6)44(16-20-64(80)81)58(73-50)30-60-46(18-22-66(84)85)36(8)52(75-60)28-62(68)77-54/h23-30,39-40,69-71,76-77H,13-22H2,1-12H3,(H,78,79)(H,80,81)(H,82,83)(H,84,85)/b47-23-,48-24-,49-23-,50-24-,51-27-,52-28-,53-25-,54-26-,55-25-,56-26-,57-29-,58-30-,59-29-,60-30-,61-27-,62-28-.

What are the key properties of 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1146.40 g/mol, XLogP of 14.90, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 11389186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).