(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one

C38H45NO5Si — CID 14789798

IUPAC(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C38H45NO5Si/c1-38(2,3)45(6,7)44-35(30-16-12-9-13-17-30)34-36(43-26-27-14-10-8-11-15-27)37(40)39(34)33(28-18-22-31(41-4)23-19-28)29-20-24-32(42-5)25-21-29/h8-25,33-36H,26H2,1-7H3/t34-,35+,36+/m1/s1
InChIKeyDUAPIEKMAGLXER-SBPNQFBHSA-N
MW623.87 g/mol
LogP8.35
Rot. Bonds12

About (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one

(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 14789798) has the molecular formula C38H45NO5Si and a molecular weight of 623.87 g/mol. Its IUPAC name is (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
PubChem CID14789798
Molecular FormulaC38H45NO5Si
Molecular Weight623.87 g/mol
Exact Mass623.31
IUPAC Name(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C38H45NO5Si/c1-38(2,3)45(6,7)44-35(30-16-12-9-13-17-30)34-36(43-26-27-14-10-8-11-15-27)37(40)39(34)33(28-18-22-31(41-4)23-19-28)29-20-24-32(42-5)25-21-29/h8-25,33-36H,26H2,1-7H3/t34-,35+,36+/m1/s1
InChIKeyDUAPIEKMAGLXER-SBPNQFBHSA-N
XLogP8.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.87
LogP ≤ 58.35
H-Bond Donors ≤ 50
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 (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one (CID 14789798) is (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one is COc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is DUAPIEKMAGLXER-SBPNQFBHSA-N. The full InChI is InChI=1S/C38H45NO5Si/c1-38(2,3)45(6,7)44-35(30-16-12-9-13-17-30)34-36(43-26-27-14-10-8-11-15-27)37(40)39(34)33(28-18-22-31(41-4)23-19-28)29-20-24-32(42-5)25-21-29/h8-25,33-36H,26H2,1-7H3/t34-,35+,36+/m1/s1.
What are the key properties of (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
(3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 623.87 g/mol, XLogP of 8.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[bis(4-methoxyphenyl)methyl]-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 14789798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).