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

C33H43N4O6S+ — CID 171902273

About 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

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 (PubChem CID 171902273) has the molecular formula C33H43N4O6S+ and a molecular weight of 623.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171902273
• Molecular Formula: C33H43N4O6S+
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.29
• IUPAC Name: 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
• SMILES: CCC1=C(C)C(Cc2[nH]c(/C=C3\NC([C@@H]4[SH+][C@]45NC(=O)[C@H](C)[C@H]5CC)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
• InChI: InChI=1S/C33H42N4O6S/c1-7-19-15(3)24(36-32(19)43)13-23-16(4)20(9-11-27(38)39)25(34-23)14-26-21(10-12-28(40)41)17(5)29(35-26)30-33(44-30)22(8-2)18(6)31(42)37-33/h14,18,22,29-30,34-35H,7-13H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p+1/b26-14-/t18-,22-,29?,30+,33+/m1/s1
• InChIKey: ZEBNKYGSDZSZHC-QYSMWPDPSA-O
• XLogP: 3.77
• TPSA: 160.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
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-[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1=C(C)C(Cc2[nH]c(/C=C3\NC([C@@H]4[SH+][C@]45NC(=O)[C@H](C)[C@H]5CC)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.

What is the InChIKey of 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?

The InChIKey is ZEBNKYGSDZSZHC-QYSMWPDPSA-O. The full InChI is InChI=1S/C33H42N4O6S/c1-7-19-15(3)24(36-32(19)43)13-23-16(4)20(9-11-27(38)39)25(34-23)14-26-21(10-12-28(40)41)17(5)29(35-26)30-33(44-30)22(8-2)18(6)31(42)37-33/h14,18,22,29-30,34-35H,7-13H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p+1/b26-14-/t18-,22-,29?,30+,33+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 623.80 g/mol, XLogP of 3.77, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171902273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).