tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)

C131H158BrN13O12Si2 — CID 159861587

About tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)

tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide) (PubChem CID 159861587) has the molecular formula C131H158BrN13O12Si2 and a molecular weight of 2242.86 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide).

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)
• PubChem CID: 159861587
• Molecular Formula: C131H158BrN13O12Si2
• Molecular Weight: 2242.86 g/mol
• Exact Mass: 2240.09
• IUPAC Name: tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)
• SMILES: CN(Cc1cncc(Br)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.CN(Cc1cncc(C#N)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C#N)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C#N)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
• InChI: InChI=1S/C38H50N4O4Si.C37H50BrN3O4Si.2C28H29N3O2/c1-37(2,3)45-36(44)42-32(19-20-33(42)34(30-13-11-10-12-14-30)46-47(8,9)38(4,5)6)22-27-15-17-31(18-16-27)35(43)41(7)26-29-21-28(23-39)24-40-25-29;1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;2*1-31(19-23-14-22(16-29)17-30-18-23)28(33)25-10-7-20(8-11-25)13-21-9-12-26(15-21)27(32)24-5-3-2-4-6-24/h10-18,21,24-25,32-34H,19-20,22,26H2,1-9H3;10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;2*2-8,10-11,14,17-18,21,26-27,32H,9,12-13,15,19H2,1H3/t32-,33+,34+;31-,32+,33+;2*21-,26-,27+/m0000/s1
• InChIKey: NRFDZDNRBNVXAY-UTSJOVPBSA-N
• XLogP: 27.32
• TPSA: 322.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.86
LogP ≤ 5	27.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)?

The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide) (CID 159861587) is tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide).

What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)?

The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide) is CN(Cc1cncc(Br)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.CN(Cc1cncc(C#N)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C#N)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C#N)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.

What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)?

The InChIKey is NRFDZDNRBNVXAY-UTSJOVPBSA-N. The full InChI is InChI=1S/C38H50N4O4Si.C37H50BrN3O4Si.2C28H29N3O2/c1-37(2,3)45-36(44)42-32(19-20-33(42)34(30-13-11-10-12-14-30)46-47(8,9)38(4,5)6)22-27-15-17-31(18-16-27)35(43)41(7)26-29-21-28(23-39)24-40-25-29;1-36(2,3)44-35(43)41-31(19-20-32(41)33(28-13-11-10-12-14-28)45-46(8,9)37(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(38)24-39-23-27;2*1-31(19-23-14-22(16-29)17-30-18-23)28(33)25-10-7-20(8-11-25)13-21-9-12-26(15-21)27(32)24-5-3-2-4-6-24/h10-18,21,24-25,32-34H,19-20,22,26H2,1-9H3;10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3;2*2-8,10-11,14,17-18,21,26-27,32H,9,12-13,15,19H2,1H3/t32-,33+,34+;31-,32+,33+;2*21-,26-,27+/m0000/s1.

What are the key properties of tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide)?

tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide) has a molecular weight of 2242.86 g/mol, XLogP of 27.32, 32 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[4-[(5-bromo-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[(5-cyano-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(N-[(5-cyano-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide) is sourced from PubChem (CID 159861587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).