[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H45FN6O6 — CID 70831598

About [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70831598) has the molecular formula C36H45FN6O6 and a molecular weight of 676.79 g/mol. Its IUPAC name is [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70831598
• Molecular Formula: C36H45FN6O6
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.34
• IUPAC Name: [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CN)C(=O)NCC(=O)NCc1ccccc1
• InChI: InChI=1S/C36H45FN6O6/c1-2-3-4-5-9-14-26-17-36(26,34(47)40-20-31(44)39-19-24-11-7-6-8-12-24)41-33(46)30-16-27(22-43(30)32(45)18-38)49-35(48)42-21-25-13-10-15-29(37)28(25)23-42/h6-15,26-27,30H,2-5,16-23,38H2,1H3,(H,39,44)(H,40,47)(H,41,46)/b14-9-/t26-,27-,30+,36-/m1/s1
• InChIKey: SWWGZVAUMLHPMN-JMUXHOHHSA-N
• XLogP: 2.65
• TPSA: 163.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 70831598) is [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CN)C(=O)NCC(=O)NCc1ccccc1.

What is the InChIKey of [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is SWWGZVAUMLHPMN-JMUXHOHHSA-N. The full InChI is InChI=1S/C36H45FN6O6/c1-2-3-4-5-9-14-26-17-36(26,34(47)40-20-31(44)39-19-24-11-7-6-8-12-24)41-33(46)30-16-27(22-43(30)32(45)18-38)49-35(48)42-21-25-13-10-15-29(37)28(25)23-42/h6-15,26-27,30H,2-5,16-23,38H2,1H3,(H,39,44)(H,40,47)(H,41,46)/b14-9-/t26-,27-,30+,36-/m1/s1.

What are the key properties of [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 676.79 g/mol, XLogP of 2.65, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-(2-aminoacetyl)-5-[[(1R,2S)-1-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-2-[(Z)-hept-1-enyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70831598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).