3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid hydrochloride

• ChemBase ID: 105038
• Molecular Formular: C33H43ClN4O6
• Molecular Mass: 627.17072
• Monoisotopic Mass: 626.2871128
• SMILES: Cl.CCC1=C(C)C(=O)NC1CC1=N/C(=C\c2c(CCC(=O)O)c(C)c(CC3NC(=O)C(=C3C)CC)[nH]2)/C(=C1C)CCC(=O)O
• Canonical SMILES: CCC1=C(C)C(NC1=O)Cc1[nH]c(c(c1C)CCC(=O)O)/C=C/1\N=C(C(=C1CCC(=O)O)C)CC1NC(=O)C(=C1CC)C.Cl
• InChI: InChI=1S/C33H42N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h15,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41);1H
• InChIKey: WXZJJNUDDMEXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl)propanoic acid hydrochloride
• Synonyms: UROBILIN HYDROCHLORIDE

Database IDs

• CAS Number: 28925-89-5
• PubChem SID: 162093309
• PubChem CID: 51051603

CALCULATED PROPERTIES

• Acid pKa: 3.8844123
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.33879912
• LogD (pH = 7.4): -2.5289288
• Log P: 1.187422
• Molar Refractivity: 166.2598 cm^3
• Polarizability: 62.476376 Å^3
• Polar Surface Area: 160.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~80%

DETAILS

MP Biomedicals - 02158244

Hydrochloride
Purity: ~80%