tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen

C116H138F4N14O17 — CID 157220086

About tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen (PubChem CID 157220086) has the molecular formula C116H138F4N14O17 and a molecular weight of 2076.45 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen
• PubChem CID: 157220086
• Molecular Formula: C116H138F4N14O17
• Molecular Weight: 2076.45 g/mol
• Exact Mass: 2075.03
• IUPAC Name: tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CC[C@@H]1[C@H](O)c1cccnc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1cccnc1.O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1)N(CCO)Cc1cccnc1F.O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1)N(CCO)Cc1cccnc1F.OCCNCc1cccnc1F.[H][H]
• InChI: InChI=1S/C31H37FN4O5.2C27H30FN3O3.C23H28N2O5.C8H11FN2O.H2/c1-31(2,3)41-30(40)36-25(12-13-26(36)27(38)23-6-4-14-33-19-23)18-21-8-10-22(11-9-21)29(39)35(16-17-37)20-24-7-5-15-34-28(24)32;2*28-26-24(4-2-12-30-26)18-31(13-14-32)27(34)21-8-5-19(6-9-21)15-20-7-10-22(16-20)25(33)23-3-1-11-29-17-23;1-23(2,3)30-22(29)25-18(13-15-6-8-16(9-7-15)21(27)28)10-11-19(25)20(26)17-5-4-12-24-14-17;9-8-7(2-1-3-11-8)6-10-4-5-12;/h4-11,14-15,19,25-27,37-38H,12-13,16-18,20H2,1-3H3;2*1-6,8-9,11-12,17,20,22,25,32-33H,7,10,13-16,18H2;4-9,12,14,18-20,26H,10-11,13H2,1-3H3,(H,27,28);1-3,10,12H,4-6H2;1H/t25-,26+,27+;2*20-,22-,25-;18-,19+,20+;;/m0000../s1
• InChIKey: ASWMXBKRGMJTAK-FYXQAPAFSA-N
• XLogP: 16.55
• TPSA: 434.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.45
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen?

The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen (CID 157220086) is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen.

What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen?

The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CC[C@@H]1[C@H](O)c1cccnc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1cccnc1.O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1)N(CCO)Cc1cccnc1F.O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1)N(CCO)Cc1cccnc1F.OCCNCc1cccnc1F.[H][H].

What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen?

The InChIKey is ASWMXBKRGMJTAK-FYXQAPAFSA-N. The full InChI is InChI=1S/C31H37FN4O5.2C27H30FN3O3.C23H28N2O5.C8H11FN2O.H2/c1-31(2,3)41-30(40)36-25(12-13-26(36)27(38)23-6-4-14-33-19-23)18-21-8-10-22(11-9-21)29(39)35(16-17-37)20-24-7-5-15-34-28(24)32;2*28-26-24(4-2-12-30-26)18-31(13-14-32)27(34)21-8-5-19(6-9-21)15-20-7-10-22(16-20)25(33)23-3-1-11-29-17-23;1-23(2,3)30-22(29)25-18(13-15-6-8-16(9-7-15)21(27)28)10-11-19(25)20(26)17-5-4-12-24-14-17;9-8-7(2-1-3-11-8)6-10-4-5-12;/h4-11,14-15,19,25-27,37-38H,12-13,16-18,20H2,1-3H3;2*1-6,8-9,11-12,17,20,22,25,32-33H,7,10,13-16,18H2;4-9,12,14,18-20,26H,10-11,13H2,1-3H3,(H,27,28);1-3,10,12H,4-6H2;1H/t25-,26+,27+;2*20-,22-,25-;18-,19+,20+;;/m0000../s1.

What are the key properties of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen?

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen has a molecular weight of 2076.45 g/mol, XLogP of 16.55, 36 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen is sourced from PubChem (CID 157220086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).