CAS 114-25-0|3-[(2Z)-2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihyd...

General Information

Structure

Molecular Formula

C₃₃H₃₄N₄O₆

Molecular Mass

582.64626

Exact Mass

582.24783483

Charge

InChI

InChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-,29-15-

InChIKey

GWZYPXHJIZCRAJ-WDEVHHMVSA-N

Canonic Smiles

C=CC1=C(C)/C(=C\c2[nH]c(c(c2C)CCC(=O)O)/C=C/2\N=C(C(=C2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)/NC1=O

Isomeric Smiles

CC1=C(CCC(=O)O)/C(=C/c2[nH]c(/C=C\3/NC(=O)C(=C3C)C=C)c(C)c2CCC(=O)O)/N=C1/C=C/1\NC(=O)C(=C1C=C)C

Calculated Properties

JChem

Acid pKa

3.8686302

H Acceptors

H Donor

LogD (pH = 5.5)

-0.35944217

LogD (pH = 7.4)

-3.3076403

Log P

0.5340791

Molar Refractivity

169.3551

Polarizability

61.570152

Polar Surface Area

160.95

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.45

LOG S

-4.66

Solubility (Water)

1.28e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

Biliverdine Ix Alpha

Names and Identifiers

Registration numbers

PubChem CID

5353439

PubChem SID

16096529146505998

CAS Number

114-25-0

Registration numbers

Properties