[4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol

C82H149B2N7O21SSi5 — CID 162162394

About [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol

[4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol (PubChem CID 162162394) has the molecular formula C82H149B2N7O21SSi5 and a molecular weight of 1763.24 g/mol. Its IUPAC name is [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol.

Molecular Properties

• Compound Name: [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol
• PubChem CID: 162162394
• Molecular Formula: C82H149B2N7O21SSi5
• Molecular Weight: 1763.24 g/mol
• Exact Mass: 1761.96
• IUPAC Name: [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol
• SMILES: CO[Si](C)(C)CCCOCC(O)CNCc1ccc(B(O)O)cc1.CO[Si](C)(C)CCCOCC(O)CNCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CO[Si](C)(C)CCCOCC(O)CNCc1ccc([N+](=O)[O-])cc1.CO[Si](C)(C)CCCOCC(O)CNc1ccccn1.CO[Si](C)(C)CCCOCC(O)CSc1ccccn1
• InChI: InChI=1S/C22H40BNO5Si.C16H30BNO5Si.C16H28N2O5Si.C14H26N2O3Si.C14H25NO3SSi/c1-21(2)22(3,4)29-23(28-21)19-11-9-18(10-12-19)15-24-16-20(25)17-27-13-8-14-30(6,7)26-5;1-22-24(2,3)10-4-9-23-13-16(19)12-18-11-14-5-7-15(8-6-14)17(20)21;1-22-24(2,3)10-4-9-23-13-16(19)12-17-11-14-5-7-15(8-6-14)18(20)21;1-18-20(2,3)10-6-9-19-12-13(17)11-16-14-7-4-5-8-15-14;1-17-20(2,3)10-6-9-18-11-13(16)12-19-14-7-4-5-8-15-14/h9-12,20,24-25H,8,13-17H2,1-7H3;5-8,16,18-21H,4,9-13H2,1-3H3;5-8,16-17,19H,4,9-13H2,1-3H3;4-5,7-8,13,17H,6,9-12H2,1-3H3,(H,15,16);4-5,7-8,13,16H,6,9-12H2,1-3H3
• InChIKey: ZMQVXOSSXKZIMD-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 369.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 56
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.24
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol?

The IUPAC name of [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol (CID 162162394) is [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol.

What is the SMILES notation for [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol?

The canonical SMILES for [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol is CO[Si](C)(C)CCCOCC(O)CNCc1ccc(B(O)O)cc1.CO[Si](C)(C)CCCOCC(O)CNCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CO[Si](C)(C)CCCOCC(O)CNCc1ccc([N+](=O)[O-])cc1.CO[Si](C)(C)CCCOCC(O)CNc1ccccn1.CO[Si](C)(C)CCCOCC(O)CSc1ccccn1.

What is the InChIKey of [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol?

The InChIKey is ZMQVXOSSXKZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BNO5Si.C16H30BNO5Si.C16H28N2O5Si.C14H26N2O3Si.C14H25NO3SSi/c1-21(2)22(3,4)29-23(28-21)19-11-9-18(10-12-19)15-24-16-20(25)17-27-13-8-14-30(6,7)26-5;1-22-24(2,3)10-4-9-23-13-16(19)12-18-11-14-5-7-15(8-6-14)17(20)21;1-22-24(2,3)10-4-9-23-13-16(19)12-17-11-14-5-7-15(8-6-14)18(20)21;1-18-20(2,3)10-6-9-19-12-13(17)11-16-14-7-4-5-8-15-14;1-17-20(2,3)10-6-9-18-11-13(16)12-19-14-7-4-5-8-15-14/h9-12,20,24-25H,8,13-17H2,1-7H3;5-8,16,18-21H,4,9-13H2,1-3H3;5-8,16-17,19H,4,9-13H2,1-3H3;4-5,7-8,13,17H,6,9-12H2,1-3H3,(H,15,16);4-5,7-8,13,16H,6,9-12H2,1-3H3.

What are the key properties of [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol?

[4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol has a molecular weight of 1763.24 g/mol, XLogP of 9.98, 56 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-hydroxy-3-[3-[methoxy(dimethyl)silyl]propoxy]propyl]amino]methyl]phenyl]boronic acid;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[(4-nitrophenyl)methylamino]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 162162394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).