(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol

C84H120N4O4Si5 — CID 101178266

IUPAC(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc([Si](C)(C)CC[Si](CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)(CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)cc1
InChIInChI=1S/C84H120N4O4Si5/c1-65(81(89)73-29-21-17-22-30-73)85(5)61-69-37-45-77(46-38-69)93(9,10)53-57-97(58-54-94(11,12)78-47-39-70(40-48-78)62-86(6)66(2)82(90)74-31-23-18-24-32-74,59-55-95(13,14)79-49-41-71(42-50-79)63-87(7)67(3)83(91)75-33-25-19-26-34-75)60-56-96(15,16)80-51-43-72(44-52-80)64-88(8)68(4)84(92)76-35-27-20-28-36-76/h17-52,65-68,81-84,89-92H,53-64H2,1-16H3/t65-,66-,67-,68-,81-,82-,83-,84-/m0/s1
InChIKeyCMDNVLQYVNUOBE-LAEVRHSNSA-N
MW1390.34 g/mol
LogP16.11
Rot. Bonds36

About (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol

(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol (PubChem CID 101178266) has the molecular formula C84H120N4O4Si5 and a molecular weight of 1390.34 g/mol. Its IUPAC name is (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
PubChem CID101178266
Molecular FormulaC84H120N4O4Si5
Molecular Weight1390.34 g/mol
Exact Mass1388.82
IUPAC Name(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc([Si](C)(C)CC[Si](CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)(CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)cc1
InChIInChI=1S/C84H120N4O4Si5/c1-65(81(89)73-29-21-17-22-30-73)85(5)61-69-37-45-77(46-38-69)93(9,10)53-57-97(58-54-94(11,12)78-47-39-70(40-48-78)62-86(6)66(2)82(90)74-31-23-18-24-32-74,59-55-95(13,14)79-49-41-71(42-50-79)63-87(7)67(3)83(91)75-33-25-19-26-34-75)60-56-96(15,16)80-51-43-72(44-52-80)64-88(8)68(4)84(92)76-35-27-20-28-36-76/h17-52,65-68,81-84,89-92H,53-64H2,1-16H3/t65-,66-,67-,68-,81-,82-,83-,84-/m0/s1
InChIKeyCMDNVLQYVNUOBE-LAEVRHSNSA-N
XLogP16.11
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001390.34
LogP ≤ 516.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
CID 101132622
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
2-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 54856739
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(2R)-2-amino-3-[dimethyl(phenyl)silyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylpropanamide
CID 2755269
(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
CID 86342127
(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
CID 102421960

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol (CID 101178266) is (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc([Si](C)(C)CC[Si](CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)(CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)CC[Si](C)(C)c2ccc(CN(C)[C@@H](C)[C@H](O)c3ccccc3)cc2)cc1.
What is the InChIKey of (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The InChIKey is CMDNVLQYVNUOBE-LAEVRHSNSA-N. The full InChI is InChI=1S/C84H120N4O4Si5/c1-65(81(89)73-29-21-17-22-30-73)85(5)61-69-37-45-77(46-38-69)93(9,10)53-57-97(58-54-94(11,12)78-47-39-70(40-48-78)62-86(6)66(2)82(90)74-31-23-18-24-32-74,59-55-95(13,14)79-49-41-71(42-50-79)63-87(7)67(3)83(91)75-33-25-19-26-34-75)60-56-96(15,16)80-51-43-72(44-52-80)64-88(8)68(4)84(92)76-35-27-20-28-36-76/h17-52,65-68,81-84,89-92H,53-64H2,1-16H3/t65-,66-,67-,68-,81-,82-,83-,84-/m0/s1.
What are the key properties of (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
(1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol has a molecular weight of 1390.34 g/mol, XLogP of 16.11, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[4-[dimethyl-[2-[tris[2-[[4-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]phenyl]-dimethylsilyl]ethyl]silyl]ethyl]silyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 101178266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).