(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide

C38H57NO6Si2 — CID 134865836

IUPAC(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide
SMILESCOc1cc(C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H57NO6Si2/c1-37(2,3)46(8,9)44-34(35(45-47(10,11)38(4,5)6)36(41)39-26-28-18-14-12-15-19-28)31(40)24-30-22-23-32(33(25-30)42-7)43-27-29-20-16-13-17-21-29/h12-23,25,31,34-35,40H,24,26-27H2,1-11H3,(H,39,41)/t31-,34+,35-/m1/s1
InChIKeyQENQRZHWGZPDFW-ZCLHRBOTSA-N
MW680.05 g/mol
LogP8.27
Rot. Bonds15

About (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide

(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide (PubChem CID 134865836) has the molecular formula C38H57NO6Si2 and a molecular weight of 680.05 g/mol. Its IUPAC name is (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide
PubChem CID134865836
Molecular FormulaC38H57NO6Si2
Molecular Weight680.05 g/mol
Exact Mass679.37
IUPAC Name(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide
SMILESCOc1cc(C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H57NO6Si2/c1-37(2,3)46(8,9)44-34(35(45-47(10,11)38(4,5)6)36(41)39-26-28-18-14-12-15-19-28)31(40)24-30-22-23-32(33(25-30)42-7)43-27-29-20-16-13-17-21-29/h12-23,25,31,34-35,40H,24,26-27H2,1-11H3,(H,39,41)/t31-,34+,35-/m1/s1
InChIKeyQENQRZHWGZPDFW-ZCLHRBOTSA-N
XLogP8.27
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.05
LogP ≤ 58.27
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

(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
CID 11134977
2-amino-3-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide;hydrochloride
CID 120983886
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 119271942
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119690822
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
2-chloro-N-[1-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 55381424
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-methylfuran-2-carboxamide
CID 27865745
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide?
The IUPAC name of (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide (CID 134865836) is (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide.
What is the SMILES notation for (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide?
The canonical SMILES for (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide is COc1cc(C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide?
The InChIKey is QENQRZHWGZPDFW-ZCLHRBOTSA-N. The full InChI is InChI=1S/C38H57NO6Si2/c1-37(2,3)46(8,9)44-34(35(45-47(10,11)38(4,5)6)36(41)39-26-28-18-14-12-15-19-28)31(40)24-30-22-23-32(33(25-30)42-7)43-27-29-20-16-13-17-21-29/h12-23,25,31,34-35,40H,24,26-27H2,1-11H3,(H,39,41)/t31-,34+,35-/m1/s1.
What are the key properties of (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide?
(2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide has a molecular weight of 680.05 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5-(3-methoxy-4-phenylmethoxyphenyl)pentanamide is sourced from PubChem (CID 134865836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).