tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C113H162N8O14Si2 — CID 158255272

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 158255272) has the molecular formula C113H162N8O14Si2 and a molecular weight of 1912.75 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• PubChem CID: 158255272
• Molecular Formula: C113H162N8O14Si2
• Molecular Weight: 1912.75 g/mol
• Exact Mass: 1911.17
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• SMILES: C.C.C.C.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C40H57N3O5Si.C39H53N3O6Si.C30H36N2O3.4CH4/c1-38(2,3)47-37(45)43-33(21-22-34(43)35(30-15-13-12-14-16-30)48-49(10,11)39(4,5)6)24-28-17-19-31(20-18-28)36(44)42(9)27-29-23-32(26-41-25-29)40(7,8)46;1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8;1-30(2,35)27-17-23(18-31-19-27)20-32(3)29(34)25-12-9-21(10-13-25)15-22-11-14-26(16-22)28(33)24-7-5-4-6-8-24;;;;/h12-20,23,25-26,33-35,46H,21-22,24,27H2,1-11H3;11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3;4-10,12-13,17-19,22,26,28,33,35H,11,14-16,20H2,1-3H3;4*1H4/t33-,34+,35+;32-,33+,34+;22-,26-,28+;;;;/m000..../s1
• InChIKey: GHEZXMUPQOKCNU-TYVKHEGYSA-N
• XLogP: 24.69
• TPSA: 264.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.75
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 158255272) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is C.C.C.C.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The InChIKey is GHEZXMUPQOKCNU-TYVKHEGYSA-N. The full InChI is InChI=1S/C40H57N3O5Si.C39H53N3O6Si.C30H36N2O3.4CH4/c1-38(2,3)47-37(45)43-33(21-22-34(43)35(30-15-13-12-14-16-30)48-49(10,11)39(4,5)6)24-28-17-19-31(20-18-28)36(44)42(9)27-29-23-32(26-41-25-29)40(7,8)46;1-38(2,3)47-37(45)42-32(20-21-33(42)34(29-14-12-11-13-15-29)48-49(9,10)39(4,5)6)23-27-16-18-30(19-17-27)35(43)41(7)26-28-22-31(25-40-24-28)36(44)46-8;1-30(2,35)27-17-23(18-31-19-27)20-32(3)29(34)25-12-9-21(10-13-25)15-22-11-14-26(16-22)28(33)24-7-5-4-6-8-24;;;;/h12-20,23,25-26,33-35,46H,21-22,24,27H2,1-11H3;11-19,22,24-25,32-34H,20-21,23,26H2,1-10H3;4-10,12-13,17-19,22,26,28,33,35H,11,14-16,20H2,1-3H3;4*1H4/t33-,34+,35+;32-,33+,34+;22-,26-,28+;;;;/m000..../s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 1912.75 g/mol, XLogP of 24.69, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide;methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158255272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).