[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C25H31FN4O6 — CID 163808151

About [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 163808151) has the molecular formula C25H31FN4O6 and a molecular weight of 502.54 g/mol. Its IUPAC name is [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 163808151
• Molecular Formula: C25H31FN4O6
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.22
• IUPAC Name: [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@H]1/C=C\C[C@H](N)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
• InChI: InChI=1S/C25H31FN4O6/c1-2-35-24(33)17-9-14(17)5-4-8-20(27)23(32)30-12-16(10-21(30)22(28)31)36-25(34)29-11-15-6-3-7-19(26)18(15)13-29/h3-7,14,16-17,20-21H,2,8-13,27H2,1H3,(H2,28,31)/b5-4-/t14-,16-,17+,20+,21+/m1/s1
• InChIKey: NKWNQAJVXNAWCF-AMSOCRFUSA-N
• XLogP: 1.21
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 163808151) is [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)[C@H]1C[C@H]1/C=C\C[C@H](N)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.

What is the InChIKey of [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NKWNQAJVXNAWCF-AMSOCRFUSA-N. The full InChI is InChI=1S/C25H31FN4O6/c1-2-35-24(33)17-9-14(17)5-4-8-20(27)23(32)30-12-16(10-21(30)22(28)31)36-25(34)29-11-15-6-3-7-19(26)18(15)13-29/h3-7,14,16-17,20-21H,2,8-13,27H2,1H3,(H2,28,31)/b5-4-/t14-,16-,17+,20+,21+/m1/s1.

What are the key properties of [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(Z,2S)-2-amino-5-[(1S,2S)-2-ethoxycarbonylcyclopropyl]pent-4-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 163808151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).