N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide

C35H49NO3Si — CID 67852007

IUPACN-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide
SMILESCCCCCC[12C](=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CC)OCc1ccccc1
InChIInChI=1S/C35H49NO3Si/c1-6-8-9-19-26-34(37)36-32(33(7-2)38-27-29-20-13-10-14-21-29)28-39-40(35(3,4)5,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h10-18,20-25,32-33H,6-9,19,26-28H2,1-5H3,(H,36,37)/t32-,33-/m0/s1/i34+0
InChIKeyYVODMOHNSNNIBZ-AEWKCFKPSA-N
MW559.86 g/mol
LogP7.01
Rot. Bonds16

About N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide

N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide (PubChem CID 67852007) has the molecular formula C35H49NO3Si and a molecular weight of 559.86 g/mol. Its IUPAC name is N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide
PubChem CID67852007
Molecular FormulaC35H49NO3Si
Molecular Weight559.86 g/mol
Exact Mass559.35
IUPAC NameN-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide
SMILESCCCCCC[12C](=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CC)OCc1ccccc1
InChIInChI=1S/C35H49NO3Si/c1-6-8-9-19-26-34(37)36-32(33(7-2)38-27-29-20-13-10-14-21-29)28-39-40(35(3,4)5,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h10-18,20-25,32-33H,6-9,19,26-28H2,1-5H3,(H,36,37)/t32-,33-/m0/s1/i34+0
InChIKeyYVODMOHNSNNIBZ-AEWKCFKPSA-N
XLogP7.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide?
The IUPAC name of N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide (CID 67852007) is N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide.
What is the SMILES notation for N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide?
The canonical SMILES for N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide is CCCCCC[12C](=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CC)OCc1ccccc1.
What is the InChIKey of N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide?
The InChIKey is YVODMOHNSNNIBZ-AEWKCFKPSA-N. The full InChI is InChI=1S/C35H49NO3Si/c1-6-8-9-19-26-34(37)36-32(33(7-2)38-27-29-20-13-10-14-21-29)28-39-40(35(3,4)5,30-22-15-11-16-23-30)31-24-17-12-18-25-31/h10-18,20-25,32-33H,6-9,19,26-28H2,1-5H3,(H,36,37)/t32-,33-/m0/s1/i34+0.
What are the key properties of N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide?
N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide has a molecular weight of 559.86 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylmethoxypentan-2-yl](112C)heptanamide is sourced from PubChem (CID 67852007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).