CAS 635-65-4|3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-p...

General Information

Structure

Molecular Formula

C₃₃H₃₆N₄O₆

Molecular Mass

584.66214

Exact Mass

584.26348489

Charge

InChI

InChI=1S/C33H36N4O6/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/h7-8,13-14,22-23H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

InChIKey

KRAPUBRHQOHVHM-UHFFFAOYSA-N

Canonic Smiles

C=CC1=C(C)/C(=C/C2=C(C)C(C(=N2)CC2=NC(=C(C2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)CCC(=O)O)/NC1=O

Isomeric Smiles

CC1=C(/C=C/2\NC(=O)C(=C2C)C=C)N=C(CC2=NC(=C(C)C2CCC(=O)O)/C=C/2\NC(=O)C(=C2C=C)C)C1CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.6474164

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0155885

LogD (pH = 7.4)

-4.11985

Log P

-1.9601654

Molar Refractivity

168.4252

Polarizability

61.578358

Polar Surface Area

157.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(2-{[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-2-yl]methyl}-5-[(4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene)methyl]-4-methyl-3H-pyrrol-3-yl)propanoic acid

Synonyms

BILIRUBIN

IUPAC name

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties