3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

• ChemBase ID: 127888
• Molecular Formular: C36H38N4O8
• Molecular Mass: 654.70892
• Monoisotopic Mass: 654.2689642
• SMILES: CCc1c(/c/2=C/C3=N/C(=C/c4c(c(c([nH]4)/C=C\4/C(=C(C(=N4)/C=c/1\[nH]2)C)CCC(=O)O)CC(=O)O)CCC(=O)O)/C(=C3C)CCC(=O)O)C
• Canonical SMILES: CCc1/c/2=C/C3=N/C(=C\c4[nH]c(/C=C\5/N=C(/C=c(/c1C)\[nH]2)C(=C5CCC(=O)O)C)c(c4CC(=O)O)CCC(=O)O)/C(=C3C)CCC(=O)O
• InChI: InChI=1S/C36H38N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13+,27-14-,28-14-,29-15+,30-16-,31-15-,32-16-
• InChIKey: UHKZSWAPQUEURH-XOLNFQQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
• IUPAC Traditional name: isocoproporphyrin
• Synonyms: Isocoproporphyrin

Database IDs

• PubChem SID: 162222205
• PubChem CID: 169785
• Wikipedia Title: Isocoproporphyrin

CALCULATED PROPERTIES

• Acid pKa: 3.4512525
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.575666
• LogD (pH = 7.4): -5.169329
• Log P: 4.852384
• Molar Refractivity: 176.2558 cm^3
• Polarizability: 71.99194 Å^3
• Polar Surface Area: 206.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false