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

C33H42N4O6 — CID 139592339

IUPAC3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=C(CC)[C@@H](C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
InChIInChI=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/h19,34-35H,7-15H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m1/s1
InChIKeyQVRFSYIIFDYYEX-LJQANCHMSA-N
MW590.72 g/mol
LogP4.81
Rot. Bonds14

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

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 139592339) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID139592339
Molecular FormulaC33H42N4O6
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=C(CC)[C@@H](C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
InChIInChI=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/h19,34-35H,7-15H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m1/s1
InChIKeyQVRFSYIIFDYYEX-LJQANCHMSA-N
XLogP4.81
TPSA164.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[3-methyl-2-oxo-4-[(1S)-1-sulfanylethyl]-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 70680731
3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxo-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155803799
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3S,4S)-3-ethyl-4-methyl-5-oxo-4-sulfanylpyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 171902234
3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid
CID 42626627
3-[5-[[(3aR,4R)-4-ethyl-3,3a,4,5,6,6a-hexahydrooxathiolo[5,4-b]pyrrol-5-yl]methyl]-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 155803807
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-5-[[(3S)-3-methyl-2-oxo-4-(2-sulfanylethyl)-1,3-dihydropyrrol-5-yl]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 122197574
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[[4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 5326985
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-[[(3S,4R)-4-methyl-5-oxo-3-[(E)-2-sulfanylethenyl]pyrrolidin-2-yl]methylidene]pyrrol-3-yl]propanoic acid
CID 166450957
3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2S,3S,4R,5R)-4-ethyl-5-methyl-6-oxo-1-thionia-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
CID 171902273
3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 25210473
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3Z)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 5460417
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 177407906

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 139592339) is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=C(CC)[C@@H](C)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is QVRFSYIIFDYYEX-LJQANCHMSA-N. The full InChI is 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/h19,34-35H,7-15H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m1/s1.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 590.72 g/mol, XLogP of 4.81, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3R)-4-ethyl-3-methyl-2-oxo-1,3-dihydropyrrol-5-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 139592339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).