3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H42N4O8 — CID 155803899

About 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155803899) has the molecular formula C33H42N4O8 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155803899
• Molecular Formula: C33H42N4O8
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.30
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=C[C@]12O[C@@]1(O)N[C@@]1(Cc3[nH]c(Cc4[nH]c(/C=C5\NC(=O)[C@H](C)[C@H]5CC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C)O[C@@]21C
• InChI: InChI=1S/C33H42N4O8/c1-7-19-18(5)29(42)36-23(19)13-22-16(3)20(9-11-27(38)39)24(34-22)14-25-21(10-12-28(40)41)17(4)26(35-25)15-32-30(6,44-32)31(8-2)33(43,37-32)45-31/h8,13,18-19,34-35,37,43H,2,7,9-12,14-15H2,1,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b23-13-/t18-,19-,30+,31-,32+,33-/m1/s1
• InChIKey: GVKWHFSQGJKPHC-BJIKVAHNSA-N
• XLogP: 2.95
• TPSA: 192.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155803899) is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=C[C@]12O[C@@]1(O)N[C@@]1(Cc3[nH]c(Cc4[nH]c(/C=C5\NC(=O)[C@H](C)[C@H]5CC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C)O[C@@]21C.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is GVKWHFSQGJKPHC-BJIKVAHNSA-N. The full InChI is InChI=1S/C33H42N4O8/c1-7-19-18(5)29(42)36-23(19)13-22-16(3)20(9-11-27(38)39)24(34-22)14-25-21(10-12-28(40)41)17(4)26(35-25)15-32-30(6,44-32)31(8-2)33(43,37-32)45-31/h8,13,18-19,34-35,37,43H,2,7,9-12,14-15H2,1,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b23-13-/t18-,19-,30+,31-,32+,33-/m1/s1.

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 622.72 g/mol, XLogP of 2.95, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(1R,2S,4S,6R)-1-ethenyl-6-hydroxy-2-methyl-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-4-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).