3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

C33H40N4O6S — CID 155488183

About 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155488183) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155488183
• Molecular Formula: C33H40N4O6S
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.27
• IUPAC Name: 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)[C@@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4CS4)c(C)c3CCC(=O)O)C(CC=C(O)O)=C2C)NC1=O
• InChI: InChI=1S/C33H40N4O6S/c1-6-19-15(2)24(36-33(19)43)11-22-16(3)20(7-9-29(38)39)25(34-22)13-26-21(8-10-30(40)41)17(4)23(35-26)12-27-31(28-14-44-28)18(5)32(42)37-27/h6,9,12-13,18,22,24,28,31,34-35,38-39H,1,7-8,10-11,14H2,2-5H3,(H,36,43)(H,37,42)(H,40,41)/b25-13-,27-12-/t18-,22?,24-,28+,31-/m1/s1
• InChIKey: ZZTVHVWBWNLCDL-ACZJLVFNSA-N
• XLogP: 4.55
• TPSA: 163.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid (CID 155488183) is 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is C=CC1=C(C)[C@@H](CC2N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4[C@@H]4CS4)c(C)c3CCC(=O)O)C(CC=C(O)O)=C2C)NC1=O.

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

The InChIKey is ZZTVHVWBWNLCDL-ACZJLVFNSA-N. The full InChI is InChI=1S/C33H40N4O6S/c1-6-19-15(2)24(36-33(19)43)11-22-16(3)20(7-9-29(38)39)25(34-22)13-26-21(8-10-30(40)41)17(4)23(35-26)12-27-31(28-14-44-28)18(5)32(42)37-27/h6,9,12-13,18,22,24,28,31,34-35,38-39H,1,7-8,10-11,14H2,2-5H3,(H,36,43)(H,37,42)(H,40,41)/b25-13-,27-12-/t18-,22?,24-,28+,31-/m1/s1.

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

3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 620.77 g/mol, XLogP of 4.55, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[4-(3,3-dihydroxyprop-2-enyl)-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-5-ylidene]methyl]-4-methyl-5-[(Z)-[(3R,4R)-4-methyl-5-oxo-3-[(2R)-thiiran-2-yl]pyrrolidin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).