3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H42N5O6S+ — CID 155488095

About 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488095) has the molecular formula C33H42N5O6S+ and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155488095
• Molecular Formula: C33H42N5O6S+
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.29
• IUPAC Name: 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CC1=C(/C=C/N)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3[C@@H]3C[SH+]3)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
• InChI: InChI=1S/C33H41N5O6S/c1-15-19(5-7-29(39)40)25(35-22(15)11-24-17(3)21(9-10-34)33(44)37-24)13-26-20(6-8-30(41)42)16(2)23(36-26)12-27-31(28-14-45-28)18(4)32(43)38-27/h9-10,12,18,24,28,31,35-36H,5-8,11,13-14,34H2,1-4H3,(H,37,44)(H,38,43)(H,39,40)(H,41,42)/p+1/b10-9+,27-12-/t18-,24-,28+,31-/m1/s1
• InChIKey: GSSMYUSBFUWAEW-KZHZJUTFSA-O
• XLogP: 2.33
• TPSA: 190.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155488095) is 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CC1=C(/C=C/N)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c(/C=C3\NC(=O)[C@H](C)[C@H]3[C@@H]3C[SH+]3)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C.

What is the InChIKey of 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is GSSMYUSBFUWAEW-KZHZJUTFSA-O. The full InChI is InChI=1S/C33H41N5O6S/c1-15-19(5-7-29(39)40)25(35-22(15)11-24-17(3)21(9-10-34)33(44)37-24)13-26-20(6-8-30(41)42)16(2)23(36-26)12-27-31(28-14-45-28)18(4)32(43)38-27/h9-10,12,18,24,28,31,35-36H,5-8,11,13-14,34H2,1-4H3,(H,37,44)(H,38,43)(H,39,40)(H,41,42)/p+1/b10-9+,27-12-/t18-,24-,28+,31-/m1/s1.

What are the key properties of 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 636.80 g/mol, XLogP of 2.33, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2R)-4-[(E)-2-aminoethenyl]-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).