tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate

C37H52N4O4Si — CID 86670472

About tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate (PubChem CID 86670472) has the molecular formula C37H52N4O4Si and a molecular weight of 644.93 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate
• PubChem CID: 86670472
• Molecular Formula: C37H52N4O4Si
• Molecular Weight: 644.93 g/mol
• Exact Mass: 644.38
• IUPAC Name: tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate
• SMILES: CN(Cc1cccc(N)n1)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/C37H52N4O4Si/c1-36(2,3)44-35(43)41-30(22-23-31(41)33(27-14-11-10-12-15-27)45-46(8,9)37(4,5)6)24-26-18-20-28(21-19-26)34(42)40(7)25-29-16-13-17-32(38)39-29/h10-21,30-31,33H,22-25H2,1-9H3,(H2,38,39)/t30-,31+,33-/m1/s1
• InChIKey: BZEYHSNNMPYKND-IALKSABESA-N
• XLogP: 8.01
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.93
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate (CID 86670472) is tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate is CN(Cc1cccc(N)n1)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 (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate?

The InChIKey is BZEYHSNNMPYKND-IALKSABESA-N. The full InChI is InChI=1S/C37H52N4O4Si/c1-36(2,3)44-35(43)41-30(22-23-31(41)33(27-14-11-10-12-15-27)45-46(8,9)37(4,5)6)24-26-18-20-28(21-19-26)34(42)40(7)25-29-16-13-17-32(38)39-29/h10-21,30-31,33H,22-25H2,1-9H3,(H2,38,39)/t30-,31+,33-/m1/s1.

What are the key properties of tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 644.93 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[[4-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86670472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).