tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C96H119F6N7O11Si — CID 158551053

About tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 158551053) has the molecular formula C96H119F6N7O11Si and a molecular weight of 1689.12 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 158551053
• Molecular Formula: C96H119F6N7O11Si
• Molecular Weight: 1689.12 g/mol
• Exact Mass: 1687.86
• IUPAC Name: tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCC(C)N2)c1
• InChI: InChI=1S/C35H44F2N2O4Si.C32H36F2N2O4.C29H39F2N3O3/c1-35(2,3)42-34(41)39-30(17-18-32(39)40)33(43-44(4,5)6)31(21-27-19-28(36)22-29(37)20-27)38(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26;1-32(2,3)40-31(39)36-27(14-15-29(36)37)30(38)28(18-24-16-25(33)19-26(34)17-24)35(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23;1-5-9-34(10-6-2)29(37)22-12-18(3)11-21(16-22)28(36)33-26(27(35)25-8-7-19(4)32-25)15-20-13-23(30)17-24(31)14-20/h7-16,19-20,22,30-31,33H,17-18,21,23-24H2,1-6H3;4-13,16-17,19,27-28,30,38H,14-15,18,20-21H2,1-3H3;11-14,16-17,19,25-27,32,35H,5-10,15H2,1-4H3,(H,33,36)/t30-,31+,33-;27-,28+,30-;19?,25-,26+,27-/m111/s1
• InChIKey: HPSJLWVMTYCULS-OUJPHZMBSA-N
• XLogP: 17.97
• TPSA: 210.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.12
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 158551053) is tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCC(C)N2)c1.

What is the InChIKey of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is HPSJLWVMTYCULS-OUJPHZMBSA-N. The full InChI is InChI=1S/C35H44F2N2O4Si.C32H36F2N2O4.C29H39F2N3O3/c1-35(2,3)42-34(41)39-30(17-18-32(39)40)33(43-44(4,5)6)31(21-27-19-28(36)22-29(37)20-27)38(23-25-13-9-7-10-14-25)24-26-15-11-8-12-16-26;1-32(2,3)40-31(39)36-27(14-15-29(36)37)30(38)28(18-24-16-25(33)19-26(34)17-24)35(20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23;1-5-9-34(10-6-2)29(37)22-12-18(3)11-21(16-22)28(36)33-26(27(35)25-8-7-19(4)32-25)15-20-13-23(30)17-24(31)14-20/h7-16,19-20,22,30-31,33H,17-18,21,23-24H2,1-6H3;4-13,16-17,19,27-28,30,38H,14-15,18,20-21H2,1-3H3;11-14,16-17,19,25-27,32,35H,5-10,15H2,1-4H3,(H,33,36)/t30-,31+,33-;27-,28+,30-;19?,25-,26+,27-/m111/s1.

What are the key properties of tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1689.12 g/mol, XLogP of 17.97, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-trimethylsilyloxypropyl]-5-oxopyrrolidine-1-carboxylate;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-5-methylpyrrolidin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 158551053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).