3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid

C33H34N4O7 — CID 71627164

IUPAC3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\NC(=O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C)c(C)c2C=C)NC1=O
InChIInChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-
InChIKeyULCYRFMKALIVKM-BIBXUMTPSA-N
MW598.66 g/mol
LogP4.48
Rot. Bonds12

About 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid

3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid (PubChem CID 71627164) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
PubChem CID71627164
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\NC(=O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C)c(C)c2C=C)NC1=O
InChIInChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-
InChIKeyULCYRFMKALIVKM-BIBXUMTPSA-N
XLogP4.48
TPSA181.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-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
Protoporphyrinogen IX
CID 121893
(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
Mesobilirubin
CID 5941884
Precorrin-2
CID 5280516

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid (CID 71627164) is 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid is C=CC1=C(C)/C(=C/c2[nH]c(C(=O)c3[nH]c(/C=C4\NC(=O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C)c(C)c2C=C)NC1=O.
What is the InChIKey of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid?
The InChIKey is ULCYRFMKALIVKM-BIBXUMTPSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-.
What are the key properties of 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid?
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid has a molecular weight of 598.66 g/mol, XLogP of 4.48, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid is sourced from PubChem (CID 71627164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).