(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide

C29H51NO5Si — CID 25053806

IUPAC(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
SMILESC[C@H](C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H51NO5Si/c1-20(17-21(2)27(32)30(9)22(3)26(31)23-15-13-12-14-16-23)25-18-24(34-29(7,8)35-25)19-33-36(10,11)28(4,5)6/h12-16,20-22,24-26,31H,17-19H2,1-11H3/t20-,21-,22+,24+,25+,26-/m1/s1
InChIKeyNNSPSYPVXSWZLC-FQERZCAZSA-N
MW521.82 g/mol
LogP6.16
Rot. Bonds10

About (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide

(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide (PubChem CID 25053806) has the molecular formula C29H51NO5Si and a molecular weight of 521.82 g/mol. Its IUPAC name is (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide.

Molecular Properties

Compound Name(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
PubChem CID25053806
Molecular FormulaC29H51NO5Si
Molecular Weight521.82 g/mol
Exact Mass521.35
IUPAC Name(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
SMILESC[C@H](C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C29H51NO5Si/c1-20(17-21(2)27(32)30(9)22(3)26(31)23-15-13-12-14-16-23)25-18-24(34-29(7,8)35-25)19-33-36(10,11)28(4,5)6/h12-16,20-22,24-26,31H,17-19H2,1-11H3/t20-,21-,22+,24+,25+,26-/m1/s1
InChIKeyNNSPSYPVXSWZLC-FQERZCAZSA-N
XLogP6.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.82
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide?
The IUPAC name of (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide (CID 25053806) is (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide.
What is the SMILES notation for (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide?
The canonical SMILES for (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide is C[C@H](C[C@@H](C)[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)(C)O1)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide?
The InChIKey is NNSPSYPVXSWZLC-FQERZCAZSA-N. The full InChI is InChI=1S/C29H51NO5Si/c1-20(17-21(2)27(32)30(9)22(3)26(31)23-15-13-12-14-16-23)25-18-24(34-29(7,8)35-25)19-33-36(10,11)28(4,5)6/h12-16,20-22,24-26,31H,17-19H2,1-11H3/t20-,21-,22+,24+,25+,26-/m1/s1.
What are the key properties of (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide?
(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide has a molecular weight of 521.82 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide is sourced from PubChem (CID 25053806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).