3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H42N4O7 — CID 155803913

IUPAC3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2CO)NC1=O
InChIInChI=1S/C33H42N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h7,12,18-19,25,34-35,38H,2,6,8-11,13-15H2,1,3-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b26-12+/t18-,19-,25-/m1/s1
InChIKeyJPRNTIUXIFLECP-PDQVCSRFSA-N
MW606.72 g/mol
LogP3.45
Rot. Bonds14

About 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155803913) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID155803913
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2CO)NC1=O
InChIInChI=1S/C33H42N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h7,12,18-19,25,34-35,38H,2,6,8-11,13-15H2,1,3-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b26-12+/t18-,19-,25-/m1/s1
InChIKeyJPRNTIUXIFLECP-PDQVCSRFSA-N
XLogP3.45
TPSA184.61 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155803913) is 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(/C=C4/NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2CO)NC1=O.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is JPRNTIUXIFLECP-PDQVCSRFSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-6-19-18(5)32(43)37-26(19)12-24-17(4)21(8-10-30(39)40)27(34-24)14-28-22(9-11-31(41)42)23(15-38)29(35-28)13-25-16(3)20(7-2)33(44)36-25/h7,12,18-19,25,34-35,38H,2,6,8-11,13-15H2,1,3-5H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b26-12+/t18-,19-,25-/m1/s1.
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 606.72 g/mol, XLogP of 3.45, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155803913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).