[(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C49H53FN4O11S — CID 148875563

About [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 148875563) has the molecular formula C49H53FN4O11S and a molecular weight of 925.04 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 148875563
• Molecular Formula: C49H53FN4O11S
• Molecular Weight: 925.04 g/mol
• Exact Mass: 924.34
• IUPAC Name: [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)OC1CCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C49H53FN4O11S/c1-2-31-22-49(31,46(58)52-66(61,62)34-18-19-34)23-43(55)42-21-33(65-48(60)53-25-29-10-9-17-41(50)39(29)27-53)26-54(42)45(57)30(20-44(56)64-32-11-3-4-12-32)24-51-47(59)63-28-40-37-15-7-5-13-35(37)36-14-6-8-16-38(36)40/h2,5-10,13-17,30-34,40,42H,1,3-4,11-12,18-28H2,(H,51,59)(H,52,58)/t30-,31+,33+,42-,49+/m0/s1
• InChIKey: PCANDONLGAIOHS-XDYYXRSPSA-N
• XLogP: 6.04
• TPSA: 194.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.04
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 148875563) is [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)OC1CCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is PCANDONLGAIOHS-XDYYXRSPSA-N. The full InChI is InChI=1S/C49H53FN4O11S/c1-2-31-22-49(31,46(58)52-66(61,62)34-18-19-34)23-43(55)42-21-33(65-48(60)53-25-29-10-9-17-41(50)39(29)27-53)26-54(42)45(57)30(20-44(56)64-32-11-3-4-12-32)24-51-47(59)63-28-40-37-15-7-5-13-35(37)36-14-6-8-16-38(36)40/h2,5-10,13-17,30-34,40,42H,1,3-4,11-12,18-28H2,(H,51,59)(H,52,58)/t30-,31+,33+,42-,49+/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 925.04 g/mol, XLogP of 6.04, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-4-cyclopentyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxobutanoyl]-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 148875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).