tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen

C128H165ClF4N14O13Si2 — CID 158648361

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen (PubChem CID 158648361) has the molecular formula C128H165ClF4N14O13Si2 and a molecular weight of 2275.43 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen
• PubChem CID: 158648361
• Molecular Formula: C128H165ClF4N14O13Si2
• Molecular Weight: 2275.43 g/mol
• Exact Mass: 2273.18
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.CNCc1cnc(F)c(C)c1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[H][H]
• InChI: InChI=1S/C37H50ClFN4O4Si.C29H42N2O5Si.2C27H30FN3O2.C8H11FN2.H2/c1-24-19-26(21-41-33(24)39)23-42(8)34(44)27-13-11-25(12-14-27)20-29-16-17-30(43(29)35(45)46-36(2,3)4)32(28-15-18-31(38)40-22-28)47-48(9,10)37(5,6)7;1-28(2,3)35-27(34)31-23(18-20-11-13-21(14-12-20)26(32)33)15-16-24(31)25(22-10-9-17-30-19-22)36-37(7,8)29(4,5)6;2*1-18-12-21(15-30-26(18)28)17-31(2)27(33)22-8-5-19(6-9-22)13-20-7-10-23(14-20)25(32)24-4-3-11-29-16-24;1-6-3-7(4-10-2)5-11-8(6)9;/h11-15,18-19,21-22,29-30,32H,16-17,20,23H2,1-10H3;9-14,17,19,23-25H,15-16,18H2,1-8H3,(H,32,33);2*3-6,8-9,11-12,15-16,20,23,25,32H,7,10,13-14,17H2,1-2H3;3,5,10H,4H2,1-2H3;1H/t29-,30+,32+;23-,24+,25+;2*20-,23-,25-;;/m0000../s1
• InChIKey: IBGBGEITPWNJLQ-JOTOUERXSA-N
• XLogP: 27.05
• TPSA: 331.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.43
LogP ≤ 5	27.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen (CID 158648361) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.CNCc1cnc(F)c(C)c1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)cnc1F.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.[H][H].

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen?

The InChIKey is IBGBGEITPWNJLQ-JOTOUERXSA-N. The full InChI is InChI=1S/C37H50ClFN4O4Si.C29H42N2O5Si.2C27H30FN3O2.C8H11FN2.H2/c1-24-19-26(21-41-33(24)39)23-42(8)34(44)27-13-11-25(12-14-27)20-29-16-17-30(43(29)35(45)46-36(2,3)4)32(28-15-18-31(38)40-22-28)47-48(9,10)37(5,6)7;1-28(2,3)35-27(34)31-23(18-20-11-13-21(14-12-20)26(32)33)15-16-24(31)25(22-10-9-17-30-19-22)36-37(7,8)29(4,5)6;2*1-18-12-21(15-30-26(18)28)17-31(2)27(33)22-8-5-19(6-9-22)13-20-7-10-23(14-20)25(32)24-4-3-11-29-16-24;1-6-3-7(4-10-2)5-11-8(6)9;/h11-15,18-19,21-22,29-30,32H,16-17,20,23H2,1-10H3;9-14,17,19,23-25H,15-16,18H2,1-8H3,(H,32,33);2*3-6,8-9,11-12,15-16,20,23,25,32H,7,10,13-14,17H2,1-2H3;3,5,10H,4H2,1-2H3;1H/t29-,30+,32+;23-,24+,25+;2*20-,23-,25-;;/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-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen has a molecular weight of 2275.43 g/mol, XLogP of 27.05, 32 rotatable bonds, 4 hydrogen bond donors, and 21 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-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;bis(N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(6-fluoro-5-methyl-3-pyridinyl)-N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 158648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).