[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C31H41FN6O7S2 — CID 89180130

About [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89180130) has the molecular formula C31H41FN6O7S2 and a molecular weight of 692.84 g/mol. Its IUPAC name is [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89180130
• Molecular Formula: C31H41FN6O7S2
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.25
• IUPAC Name: [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: NC(=S)N[C@@H](CCCCC/C=C\[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C=O
• InChI: InChI=1S/C31H41FN6O7S2/c32-25-9-6-7-19-15-37(17-24(19)25)30(42)45-22-13-21(18-39)38(16-22)27(40)26(35-29(33)46)10-5-3-1-2-4-8-20-14-31(20,34)28(41)36-47(43,44)23-11-12-23/h4,6-9,18,20-23,26H,1-3,5,10-17,34H2,(H,36,41)(H3,33,35,46)/b8-4-/t20-,21+,22-,26+,31-/m1/s1
• InChIKey: PVCXOMVEMUCDLK-AIPJLWMFSA-N
• XLogP: 1.48
• TPSA: 194.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89180130) is [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is NC(=S)N[C@@H](CCCCC/C=C\[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C=O.

What is the InChIKey of [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is PVCXOMVEMUCDLK-AIPJLWMFSA-N. The full InChI is InChI=1S/C31H41FN6O7S2/c32-25-9-6-7-19-15-37(17-24(19)25)30(42)45-22-13-21(18-39)38(16-22)27(40)26(35-29(33)46)10-5-3-1-2-4-8-20-14-31(20,34)28(41)36-47(43,44)23-11-12-23/h4,6-9,18,20-23,26H,1-3,5,10-17,34H2,(H,36,41)(H3,33,35,46)/b8-4-/t20-,21+,22-,26+,31-/m1/s1.

What are the key properties of [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 692.84 g/mol, XLogP of 1.48, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(Z,2S)-9-[(1S,2R)-2-amino-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-(carbamothioylamino)non-8-enoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89180130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).