tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)

C136H176BClN14O14Si2 — CID 158653926

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) (PubChem CID 158653926) has the molecular formula C136H176BClN14O14Si2 and a molecular weight of 2333.42 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide).

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)
• PubChem CID: 158653926
• Molecular Formula: C136H176BClN14O14Si2
• Molecular Weight: 2333.42 g/mol
• Exact Mass: 2331.28
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)
• SMILES: CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(C4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(C4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(C4CC4)nc3)N2C(=O)OC(C)(C)C)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.OB(O)C1CC1
• InChI: InChI=1S/C39H54N4O4Si.C36H49ClN4O4Si.2C29H33N3O2.C3H7BO2/c1-38(2,3)46-37(45)43-32(23-27-12-14-30(15-13-27)36(44)42(7)26-28-11-10-22-40-24-28)19-21-34(43)35(47-48(8,9)39(4,5)6)31-18-20-33(41-25-31)29-16-17-29;1-35(2,3)44-34(43)41-29(21-25-12-14-27(15-13-25)33(42)40(7)24-26-11-10-20-38-22-26)17-18-30(41)32(28-16-19-31(37)39-23-28)45-46(8,9)36(4,5)6;2*1-32(19-22-3-2-14-30-17-22)29(34)24-7-4-20(5-8-24)15-21-6-9-25(16-21)28(33)26-12-13-27(31-18-26)23-10-11-23;5-4(6)3-1-2-3/h10-15,18,20,22,24-25,29,32,34-35H,16-17,19,21,23,26H2,1-9H3;10-16,19-20,22-23,29-30,32H,17-18,21,24H2,1-9H3;2*2-5,7-8,12-14,17-18,21,23,25,28,33H,6,9-11,15-16,19H2,1H3;3,5-6H,1-2H2/t32-,34+,35+;29-,30+,32+;2*21-,25-,28-;/m0000./s1
• InChIKey: IBWVESQEDBKGMH-YWYSXYICSA-N
• XLogP: 27.44
• TPSA: 342.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2333.42
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) (CID 158653926) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide).

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) is CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(C4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(C4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(C4CC4)nc3)N2C(=O)OC(C)(C)C)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)N2C(=O)OC(C)(C)C)cc1.OB(O)C1CC1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The InChIKey is IBWVESQEDBKGMH-YWYSXYICSA-N. The full InChI is InChI=1S/C39H54N4O4Si.C36H49ClN4O4Si.2C29H33N3O2.C3H7BO2/c1-38(2,3)46-37(45)43-32(23-27-12-14-30(15-13-27)36(44)42(7)26-28-11-10-22-40-24-28)19-21-34(43)35(47-48(8,9)39(4,5)6)31-18-20-33(41-25-31)29-16-17-29;1-35(2,3)44-34(43)41-29(21-25-12-14-27(15-13-25)33(42)40(7)24-26-11-10-20-38-22-26)17-18-30(41)32(28-16-19-31(37)39-23-28)45-46(8,9)36(4,5)6;2*1-32(19-22-3-2-14-30-17-22)29(34)24-7-4-20(5-8-24)15-21-6-9-25(16-21)28(33)26-12-13-27(31-18-26)23-10-11-23;5-4(6)3-1-2-3/h10-15,18,20,22,24-25,29,32,34-35H,16-17,19,21,23,26H2,1-9H3;10-16,19-20,22-23,29-30,32H,17-18,21,24H2,1-9H3;2*2-5,7-8,12-14,17-18,21,23,25,28,33H,6,9-11,15-16,19H2,1H3;3,5-6H,1-2H2/t32-,34+,35+;29-,30+,32+;2*21-,25-,28-;/m0000./s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) has a molecular weight of 2333.42 g/mol, XLogP of 27.44, 36 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-cyclopropyl-3-pyridinyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropylboronic acid;bis(4-[[(1R,3S)-3-[(S)-(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) is sourced from PubChem (CID 158653926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).