[(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H50FN5O8S — CID 24809627

About [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 24809627) has the molecular formula C40H50FN5O8S and a molecular weight of 779.93 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 24809627
• Molecular Formula: C40H50FN5O8S
• Molecular Weight: 779.93 g/mol
• Exact Mass: 779.34
• IUPAC Name: [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C40H50FN5O8S/c1-5-27-21-40(27,37(50)44-55(52,53)29-16-10-7-11-17-29)43-35(48)33-19-28(54-38(51)45-22-26-15-12-18-32(41)31(26)24-45)23-46(33)36(49)30(25-13-8-6-9-14-25)20-34(47)42-39(2,3)4/h5,7,10-12,15-18,25,27-28,30,33H,1,6,8-9,13-14,19-24H2,2-4H3,(H,42,47)(H,43,48)(H,44,50)/t27?,28-,30+,33+,40-/m1/s1
• InChIKey: LQDILPNQYCKGIJ-XBPGHBRXSA-N
• XLogP: 4.31
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 24809627) is [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C1CCCCC1)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LQDILPNQYCKGIJ-XBPGHBRXSA-N. The full InChI is InChI=1S/C40H50FN5O8S/c1-5-27-21-40(27,37(50)44-55(52,53)29-16-10-7-11-17-29)43-35(48)33-19-28(54-38(51)45-22-26-15-12-18-32(41)31(26)24-45)23-46(33)36(49)30(25-13-8-6-9-14-25)20-34(47)42-39(2,3)4/h5,7,10-12,15-18,25,27-28,30,33H,1,6,8-9,13-14,19-24H2,2-4H3,(H,42,47)(H,43,48)(H,44,50)/t27?,28-,30+,33+,40-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 779.93 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 24809627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).