(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide

C39H47NO3Si — CID 140928745

IUPAC(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
SMILESC=CC[C@@H](C[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N(C)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C39H47NO3Si/c1-7-20-33(38(42)40(6)36(31-21-12-8-13-22-31)37(41)32-23-14-9-15-24-32)29-30(2)43-44(39(3,4)5,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h7-19,21-28,30,33,36-37,41H,1,20,29H2,2-6H3/t30-,33+,36-,37-/m1/s1
InChIKeyOIWLTPCRBGLIJY-XNZYRGQOSA-N
MW605.90 g/mol
LogP7.47
Rot. Bonds13

About (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide

(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide (PubChem CID 140928745) has the molecular formula C39H47NO3Si and a molecular weight of 605.90 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
PubChem CID140928745
Molecular FormulaC39H47NO3Si
Molecular Weight605.90 g/mol
Exact Mass605.33
IUPAC Name(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
SMILESC=CC[C@@H](C[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N(C)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C39H47NO3Si/c1-7-20-33(38(42)40(6)36(31-21-12-8-13-22-31)37(41)32-23-14-9-15-24-32)29-30(2)43-44(39(3,4)5,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h7-19,21-28,30,33,36-37,41H,1,20,29H2,2-6H3/t30-,33+,36-,37-/m1/s1
InChIKeyOIWLTPCRBGLIJY-XNZYRGQOSA-N
XLogP7.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The IUPAC name of (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide (CID 140928745) is (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide.
What is the SMILES notation for (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The canonical SMILES for (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide is C=CC[C@@H](C[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N(C)[C@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The InChIKey is OIWLTPCRBGLIJY-XNZYRGQOSA-N. The full InChI is InChI=1S/C39H47NO3Si/c1-7-20-33(38(42)40(6)36(31-21-12-8-13-22-31)37(41)32-23-14-9-15-24-32)29-30(2)43-44(39(3,4)5,34-25-16-10-17-26-34)35-27-18-11-19-28-35/h7-19,21-28,30,33,36-37,41H,1,20,29H2,2-6H3/t30-,33+,36-,37-/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide has a molecular weight of 605.90 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide is sourced from PubChem (CID 140928745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).