trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

C30H39FN2O6 — CID 58176947

About trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 58176947) has the molecular formula C30H39FN2O6 and a molecular weight of 542.65 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• PubChem CID: 58176947
• Molecular Formula: C30H39FN2O6
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.28
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
• SMILES: CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CC)C(=O)O
• InChI: InChI=1S/C30H39FN2O6/c1-3-5-6-7-8-9-12-21-15-30(21,28(36)37)16-26(34)25-14-22(18-33(25)27(35)4-2)39-29(38)32-17-20-11-10-13-24(31)23(20)19-32/h9-13,21-22,25H,3-8,14-19H2,1-2H3,(H,36,37)/b12-9-/t21-,22-,25+,30-/m1/s1
• InChIKey: MQYIYJUDNZUWCZ-LBTIQLHZSA-N
• XLogP: 5.23
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (CID 58176947) is trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CC)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

The InChIKey is MQYIYJUDNZUWCZ-LBTIQLHZSA-N. The full InChI is InChI=1S/C30H39FN2O6/c1-3-5-6-7-8-9-12-21-15-30(21,28(36)37)16-26(34)25-14-22(18-33(25)27(35)4-2)39-29(38)32-17-20-11-10-13-24(31)23(20)19-32/h9-13,21-22,25H,3-8,14-19H2,1-2H3,(H,36,37)/b12-9-/t21-,22-,25+,30-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 542.65 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-propanoylpyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58176947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).