tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine

C101H131Cl3N8O11Si2 — CID 159537766

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine (PubChem CID 159537766) has the molecular formula C101H131Cl3N8O11Si2 and a molecular weight of 1795.73 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine
• PubChem CID: 159537766
• Molecular Formula: C101H131Cl3N8O11Si2
• Molecular Weight: 1795.73 g/mol
• Exact Mass: 1792.85
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine
• 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)c1ccc(Cl)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)cc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccnc1
• InChI: InChI=1S/C37H50ClN3O4Si.C30H42ClNO5Si.C27H29ClN2O2.C7H10N2/c1-36(2,3)44-35(43)41-31(23-26-12-14-29(15-13-26)34(42)40(7)25-27-11-10-22-39-24-27)20-21-32(41)33(28-16-18-30(38)19-17-28)45-46(8,9)37(4,5)6;1-29(2,3)36-28(35)32-24(19-20-9-11-22(12-10-20)27(33)34)17-18-25(32)26(21-13-15-23(31)16-14-21)37-38(7,8)30(4,5)6;1-30(18-21-3-2-14-29-17-21)27(32)23-7-4-19(5-8-23)15-20-6-9-24(16-20)26(31)22-10-12-25(28)13-11-22;1-8-5-7-3-2-4-9-6-7/h10-19,22,24,31-33H,20-21,23,25H2,1-9H3;9-16,24-26H,17-19H2,1-8H3,(H,33,34);2-5,7-8,10-14,17,20,24,26,31H,6,9,15-16,18H2,1H3;2-4,6,8H,5H2,1H3/t31-,32+,33+;24-,25+,26+;20-,24-,26+;/m000./s1
• InChIKey: MDUSCLOGUUSGKK-KYHDNSLESA-N
• XLogP: 23.69
• TPSA: 226.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.73
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine (CID 159537766) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine 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)c1ccc(Cl)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)cc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccnc1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine?

The InChIKey is MDUSCLOGUUSGKK-KYHDNSLESA-N. The full InChI is InChI=1S/C37H50ClN3O4Si.C30H42ClNO5Si.C27H29ClN2O2.C7H10N2/c1-36(2,3)44-35(43)41-31(23-26-12-14-29(15-13-26)34(42)40(7)25-27-11-10-22-39-24-27)20-21-32(41)33(28-16-18-30(38)19-17-28)45-46(8,9)37(4,5)6;1-29(2,3)36-28(35)32-24(19-20-9-11-22(12-10-20)27(33)34)17-18-25(32)26(21-13-15-23(31)16-14-21)37-38(7,8)30(4,5)6;1-30(18-21-3-2-14-29-17-21)27(32)23-7-4-19(5-8-23)15-20-6-9-24(16-20)26(31)22-10-12-25(28)13-11-22;1-8-5-7-3-2-4-9-6-7/h10-19,22,24,31-33H,20-21,23,25H2,1-9H3;9-16,24-26H,17-19H2,1-8H3,(H,33,34);2-5,7-8,10-14,17,20,24,26,31H,6,9,15-16,18H2,1H3;2-4,6,8H,5H2,1H3/t31-,32+,33+;24-,25+,26+;20-,24-,26+;/m000./s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine has a molecular weight of 1795.73 g/mol, XLogP of 23.69, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(4-chlorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 159537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).