benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one

C51H64N2O5Si — CID 91197904

IUPACbenzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C[C@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO3.C23H31NO2Si/c1-23(12-11-19-30)27(28(31)32-22-26-17-9-4-10-18-26)29(20-24-13-5-2-6-14-24)21-25-15-7-3-8-16-25;1-18-15-16-22(25)24-21(18)17-26-27(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h2-10,13-18,23,27,30H,11-12,19-22H2,1H3;5-14,18,21H,15-17H2,1-4H3,(H,24,25)/t23-,27+;18-,21+/m11/s1
InChIKeyCGYVXODYJRURIW-SRMLBPJZSA-N
MW813.17 g/mol
LogP8.69
Rot. Bonds17

About benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one

benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one (PubChem CID 91197904) has the molecular formula C51H64N2O5Si and a molecular weight of 813.17 g/mol. Its IUPAC name is benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one
PubChem CID91197904
Molecular FormulaC51H64N2O5Si
Molecular Weight813.17 g/mol
Exact Mass812.46
IUPAC Namebenzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one
SMILESC[C@@H]1CCC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C[C@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO3.C23H31NO2Si/c1-23(12-11-19-30)27(28(31)32-22-26-17-9-4-10-18-26)29(20-24-13-5-2-6-14-24)21-25-15-7-3-8-16-25;1-18-15-16-22(25)24-21(18)17-26-27(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h2-10,13-18,23,27,30H,11-12,19-22H2,1H3;5-14,18,21H,15-17H2,1-4H3,(H,24,25)/t23-,27+;18-,21+/m11/s1
InChIKeyCGYVXODYJRURIW-SRMLBPJZSA-N
XLogP8.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.17
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxypiperidin-2-one
CID 101261245
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 140818496
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
(6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]piperidin-2-one
CID 134866999
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
CID 22956970
(4S,5R)-5-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-phenylmethoxypyrrolidin-2-one
CID 122224826
benzyl (2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoate;benzyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate;benzyl (2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;benzyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoic acid
CID 159293788
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one?
The IUPAC name of benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one (CID 91197904) is benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one.
What is the SMILES notation for benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one?
The canonical SMILES for benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one is C[C@@H]1CCC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C[C@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one?
The InChIKey is CGYVXODYJRURIW-SRMLBPJZSA-N. The full InChI is InChI=1S/C28H33NO3.C23H31NO2Si/c1-23(12-11-19-30)27(28(31)32-22-26-17-9-4-10-18-26)29(20-24-13-5-2-6-14-24)21-25-15-7-3-8-16-25;1-18-15-16-22(25)24-21(18)17-26-27(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h2-10,13-18,23,27,30H,11-12,19-22H2,1H3;5-14,18,21H,15-17H2,1-4H3,(H,24,25)/t23-,27+;18-,21+/m11/s1.
What are the key properties of benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one?
benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one has a molecular weight of 813.17 g/mol, XLogP of 8.69, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-(dibenzylamino)-6-hydroxy-3-methylhexanoate;(5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-2-one is sourced from PubChem (CID 91197904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).