3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C33H40N4O7S — CID 155803846

About 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155803846) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• PubChem CID: 155803846
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
• SMILES: C=C1/C(=C/C)C(=O)N[C@@]12O[C@@H]2C1N/C(=C\c2[nH]c(/C(S)=C3\NC(=O)[C@H](C)[C@H]3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
• InChI: InChI=1S/C33H40N4O7S/c1-7-18-16(5)31(42)36-28(18)29(45)26-14(3)20(9-11-24(38)39)22(34-26)13-23-21(10-12-25(40)41)15(4)27(35-23)30-33(44-30)17(6)19(8-2)32(43)37-33/h8,13,16,18,27,30,34-35,45H,6-7,9-12H2,1-5H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b19-8-,23-13-,29-28+/t16-,18-,27?,30-,33-/m1/s1
• InChIKey: HGJGNETYHRBXKO-YYOQGESQSA-N
• XLogP: 3.95
• TPSA: 173.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155803846) is 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-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-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is C=C1/C(=C/C)C(=O)N[C@@]12O[C@@H]2C1N/C(=C\c2[nH]c(/C(S)=C3\NC(=O)[C@H](C)[C@H]3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C.

What is the InChIKey of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

The InChIKey is HGJGNETYHRBXKO-YYOQGESQSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-7-18-16(5)31(42)36-28(18)29(45)26-14(3)20(9-11-24(38)39)22(34-26)13-23-21(10-12-25(40)41)15(4)27(35-23)30-33(44-30)17(6)19(8-2)32(43)37-33/h8,13,16,18,27,30,34-35,45H,6-7,9-12H2,1-5H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b19-8-,23-13-,29-28+/t16-,18-,27?,30-,33-/m1/s1.

What are the key properties of 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?

3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 636.77 g/mol, XLogP of 3.95, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[3-(2-carboxyethyl)-5-[(E)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]-sulfanylmethyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-2-[(2R,3R,5Z)-5-ethylidene-4-methylidene-6-oxo-1-oxa-7-azaspiro[2.4]heptan-2-yl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155803846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).