CAS 1856-98-0|3-(2-{[3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-4-methylpyrrol-2-ylidene]methyl}-5-{[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}...

General Information

Structure

Molecular Formula

C₃₃H₄₂N₄O₆

Molecular Mass

590.70978

Exact Mass

590.31043508

Charge

InChI

InChI=1S/C33H42N4O6/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/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t26-,27-/m0/s1

InChIKey

KDCCOOGTVSRCHX-SVBPBHIXSA-N

Canonic Smiles

CCC1=C(C)[C@@H](NC1=O)CC1=N/C(=C\c2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2NC(=O)C(=C2CC)C)/C(=C1C)CCC(=O)O

Isomeric Smiles

O=C1C(=C(CC)[C@@H](N1)Cc1c(c(c([nH]1)/C=C/1\N=C(C(=C1CCC(=O)O)C)C[C@@H]1NC(=O)C(=C1C)CC)CCC(=O)O)C)C

Calculated Properties

JChem

Acid pKa

3.8849912

H Acceptors

H Donor

LogD (pH = 5.5)

0.3689004

LogD (pH = 7.4)

-2.5334363

Log P

1.2277095

Molar Refractivity

166.2598

Polarizability

62.476376

Polar Surface Area

160.95

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(2-{[3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-4-methylpyrrol-2-ylidene]methyl}-5-{[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

IUPAC name

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

Synonyms

UrobilinUrochrome

Names and Identifiers

Registration numbers

Wikipedia Title

PubChem CID

Chemspider ID

CAS Number