bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate

C111H105F3N6O33 — CID 139192047

About bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate

bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate (PubChem CID 139192047) has the molecular formula C111H105F3N6O33 and a molecular weight of 2108.06 g/mol. Its IUPAC name is bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate.

Molecular Properties

• Compound Name: bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
• PubChem CID: 139192047
• Molecular Formula: C111H105F3N6O33
• Molecular Weight: 2108.06 g/mol
• Exact Mass: 2106.67
• IUPAC Name: bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
• SMILES: COC(=O)/C=C(\C(=O)OC)N1C[C@@H](C(=O)c2ccc(OC)cc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]1(CC(=O)OC)C(=O)OC.COC(=O)/C=C(\C(=O)OC)N1C[C@H](C(=O)c2ccc(OC)cc2)[C@@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@@]1(CC(=O)OC)C(=O)OC.COC(=O)/C=C(\C(=O)OC)N1C[C@H](C(=O)c2ccc(OC)cc2)[C@@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@@]1(CC(=O)OC)C(=O)OC
• InChI: InChI=1S/3C37H35FN2O11/c3*1-47-25-14-11-23(12-15-25)32(43)27-21-40(29(33(44)50-4)18-30(41)48-2)36(35(46)51-5,19-31(42)49-3)37(27)26-17-24(38)13-16-28(26)39(34(37)45)20-22-9-7-6-8-10-22/h3*6-18,27H,19-21H2,1-5H3/b3*29-18+/t3*27-,36-,37+/m110/s1
• InChIKey: MNNZIFXOXSHUIK-MIBVSFTDSA-N
• XLogP: 9.42
• TPSA: 465.15 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.06
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?

The IUPAC name of bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate (CID 139192047) is bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate.

What is the SMILES notation for bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?

The canonical SMILES for bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C[C@@H](C(=O)c2ccc(OC)cc2)[C@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@]1(CC(=O)OC)C(=O)OC.COC(=O)/C=C(\C(=O)OC)N1C[C@H](C(=O)c2ccc(OC)cc2)[C@@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@@]1(CC(=O)OC)C(=O)OC.COC(=O)/C=C(\C(=O)OC)N1C[C@H](C(=O)c2ccc(OC)cc2)[C@@]2(C(=O)N(Cc3ccccc3)c3ccc(F)cc32)[C@@]1(CC(=O)OC)C(=O)OC.

What is the InChIKey of bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?

The InChIKey is MNNZIFXOXSHUIK-MIBVSFTDSA-N. The full InChI is InChI=1S/3C37H35FN2O11/c3*1-47-25-14-11-23(12-15-25)32(43)27-21-40(29(33(44)50-4)18-30(41)48-2)36(35(46)51-5,19-31(42)49-3)37(27)26-17-24(38)13-16-28(26)39(34(37)45)20-22-9-7-6-8-10-22/h3*6-18,27H,19-21H2,1-5H3/b3*29-18+/t3*27-,36-,37+/m110/s1.

What are the key properties of bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate?

bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate has a molecular weight of 2108.06 g/mol, XLogP of 9.42, 33 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate is sourced from PubChem (CID 139192047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).