(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide

C40H49NO3Si — CID 131746299

IUPAC(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
SMILESC=CC[C@@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N(C)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C40H49NO3Si/c1-7-20-34(39(43)41(6)37(32-21-12-8-13-22-32)38(42)33-23-14-9-15-24-33)29-31(2)30-44-45(40(3,4)5,35-25-16-10-17-26-35)36-27-18-11-19-28-36/h7-19,21-28,31,34,37-38,42H,1,20,29-30H2,2-6H3/t31-,34+,37-,38-/m1/s1
InChIKeyVDAXFKHILCUSNM-DNVDRYHXSA-N
MW619.92 g/mol
LogP7.71
Rot. Bonds14

About (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide

(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide (PubChem CID 131746299) has the molecular formula C40H49NO3Si and a molecular weight of 619.92 g/mol. Its IUPAC name is (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
PubChem CID131746299
Molecular FormulaC40H49NO3Si
Molecular Weight619.92 g/mol
Exact Mass619.35
IUPAC Name(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
SMILESC=CC[C@@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N(C)[C@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C40H49NO3Si/c1-7-20-34(39(43)41(6)37(32-21-12-8-13-22-32)38(42)33-23-14-9-15-24-33)29-31(2)30-44-45(40(3,4)5,35-25-16-10-17-26-35)36-27-18-11-19-28-36/h7-19,21-28,31,34,37-38,42H,1,20,29-30H2,2-6H3/t31-,34+,37-,38-/m1/s1
InChIKeyVDAXFKHILCUSNM-DNVDRYHXSA-N
XLogP7.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.92
LogP ≤ 57.71
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)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The IUPAC name of (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide (CID 131746299) is (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide.
What is the SMILES notation for (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The canonical SMILES for (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide is C=CC[C@@H](C[C@@H](C)CO[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)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
The InChIKey is VDAXFKHILCUSNM-DNVDRYHXSA-N. The full InChI is InChI=1S/C40H49NO3Si/c1-7-20-34(39(43)41(6)37(32-21-12-8-13-22-32)38(42)33-23-14-9-15-24-33)29-31(2)30-44-45(40(3,4)5,35-25-16-10-17-26-35)36-27-18-11-19-28-36/h7-19,21-28,31,34,37-38,42H,1,20,29-30H2,2-6H3/t31-,34+,37-,38-/m1/s1.
What are the key properties of (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide?
(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide has a molecular weight of 619.92 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide is sourced from PubChem (CID 131746299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).