3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

C33H36N4O6 — CID 5281957

IUPAC3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1
InChIKeyCGSPNIOREWHDGG-VDBYBEJGSA-N
MW584.67 g/mol
LogP2.63
Rot. Bonds12

About 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 5281957) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID5281957
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChIInChI=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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1
InChIKeyCGSPNIOREWHDGG-VDBYBEJGSA-N
XLogP2.63
TPSA164.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

Bilirubin
CID 5280352
Biliverdine Ix Alpha
CID 5280353
3-((2E,5E)-2-((3-(2-carboxyethyl)-5-((E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl)-4-methyl-1H-pyrrol-2-yl)methylidene)-5-((4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene)-4-methylpyrrol-3-yl)propanoic acid
CID 5315455
Npc319824
CID 440784
(4E,15Z)-Bilirubin IXalpha
CID 21252250
Biliverdin
CID 5353439
(3Z)-Phytochromobilin
CID 5280865
21H-Biline-8,12-dipropanoic acid, 2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-
CID 26818
3,18-Diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid
CID 6433298
Stercobilinogen
CID 9548718
Mesobilirubin
CID 5941884
3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid
CID 5795125

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 5281957) is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is CGSPNIOREWHDGG-VDBYBEJGSA-N. The full InChI is 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/h7-8,14-15,26,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b25-14-,29-15-/t26-/m1/s1.
What are the key properties of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 584.67 g/mol, XLogP of 2.63, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5281957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).