N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen

C50H97NO4Si2 — CID 162163792

IUPACN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C50H49NO4Si2.24H2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-47(53)51-45(43-52)48(55-57(10,11)50(5,6)7)46(54-56(8,9)49(2,3)4)42-41-44-38-35-34-36-39-44;;;;;;;;;;;;;;;;;;;;;;;;/h1,34-36,38-39,45-46,48,52H,40-43H2,2-11H3,(H,51,53);24*1H/t45-,46+,48-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1
InChIKeyZMVRPQUMKRYMJB-DOJVYBABSA-N
MW832.50 g/mol
LogP11.84
Rot. Bonds12

About N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen

N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen (PubChem CID 162163792) has the molecular formula C50H97NO4Si2 and a molecular weight of 832.50 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen
PubChem CID162163792
Molecular FormulaC50H97NO4Si2
Molecular Weight832.50 g/mol
Exact Mass831.70
IUPAC NameN-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C50H49NO4Si2.24H2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-47(53)51-45(43-52)48(55-57(10,11)50(5,6)7)46(54-56(8,9)49(2,3)4)42-41-44-38-35-34-36-39-44;;;;;;;;;;;;;;;;;;;;;;;;/h1,34-36,38-39,45-46,48,52H,40-43H2,2-11H3,(H,51,53);24*1H/t45-,46+,48-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1
InChIKeyZMVRPQUMKRYMJB-DOJVYBABSA-N
XLogP11.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.50
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen with MolForge

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Related Compounds

N-[(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-11-phenylundecan-2-yl]icosa-5,8,11,14-tetraenamide
CID 123163546
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517
tert-butyl-dimethyl-(1-phenylhex-5-yn-3-yloxy)silane
CID 139249096
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-N-methyl-6-phenylhexan-2-amine
CID 25179193
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
CID 139258405
CID 59904123
CID 59904123

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen (CID 162163792) is N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen?
The InChIKey is ZMVRPQUMKRYMJB-DOJVYBABSA-N. The full InChI is InChI=1S/C50H49NO4Si2.24H2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-47(53)51-45(43-52)48(55-57(10,11)50(5,6)7)46(54-56(8,9)49(2,3)4)42-41-44-38-35-34-36-39-44;;;;;;;;;;;;;;;;;;;;;;;;/h1,34-36,38-39,45-46,48,52H,40-43H2,2-11H3,(H,51,53);24*1H/t45-,46+,48-;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen?
N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen has a molecular weight of 832.50 g/mol, XLogP of 11.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-phenylhexan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide;molecular hydrogen is sourced from PubChem (CID 162163792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).