3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

• ChemBase ID: 3379
• Molecular Formular: C36H44N4O8
• Molecular Mass: 660.75656
• Monoisotopic Mass: 660.31591439
• SMILES: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(=O)O)c(C)c5CCC(=O)O)c(C)c4CCC(=O)O)c(C)c3CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)O)c4C)c(c3C)CCC(=O)O
• InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: WIUGGJKHYQIGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid; 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
• IUPAC Traditional name: coproporphyrinogen I
• Synonyms: Coproporphyrin I; Coproporphyrinogen I

Database IDs

• CAS Number: 31110-56-2
• PubChem SID: 46508056; 160966820
• PubChem CID: 440776
• Chemspider ID: 389645
• Wikipedia Title: Coproporphyrinogen_I

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8456335
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): 0.54278994
• LogD (pH = 7.4): -6.5090146
• Log P: 4.891239
• Molar Refractivity: 181.8608 cm^3
• Polarizability: 67.53324 Å^3
• Polar Surface Area: 212.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.97
• LOG S: -4.77
• Solubility (Water): 1.11e-02 g/l

DETAILS

DrugBank - DB03727

Drug information: experimental