benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate

C39H53NO7Si — CID 67796524

IUPACbenzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccccc3)[C@@H]2C(C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C39H53NO7Si/c1-27(25-46-48(8,9)39(3,4)5)36-35(28(2)47-38(42)45-26-31-13-11-10-12-14-31)37(41)40(36)32(23-29-15-19-33(43-6)20-16-29)24-30-17-21-34(44-7)22-18-30/h10-22,27-28,32,35-36H,23-26H2,1-9H3/t27?,28-,35-,36+/m1/s1
InChIKeySYFOOTLNYOWWGT-GOUGYXIDSA-N
MW675.94 g/mol
LogP8.08
Rot. Bonds15

About benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate

benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate (PubChem CID 67796524) has the molecular formula C39H53NO7Si and a molecular weight of 675.94 g/mol. Its IUPAC name is benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebenzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
PubChem CID67796524
Molecular FormulaC39H53NO7Si
Molecular Weight675.94 g/mol
Exact Mass675.36
IUPAC Namebenzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccccc3)[C@@H]2C(C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C39H53NO7Si/c1-27(25-46-48(8,9)39(3,4)5)36-35(28(2)47-38(42)45-26-31-13-11-10-12-14-31)37(41)40(36)32(23-29-15-19-33(43-6)20-16-29)24-30-17-21-34(44-7)22-18-30/h10-22,27-28,32,35-36H,23-26H2,1-9H3/t27?,28-,35-,36+/m1/s1
InChIKeySYFOOTLNYOWWGT-GOUGYXIDSA-N
XLogP8.08
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.94
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate with MolForge

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Related Compounds

benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 173413439
benzyl [(1R)-1-[(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-oxo-4-(2,2,5-trimethyl-5-silyloxyhex-3-en-3-yl)azetidin-3-yl]ethyl] carbonate
CID 154317029
[(1R)-1-[(2S,3S)-2-(1-benzhydrylsilyloxyprop-1-enyl)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxoazetidin-3-yl]ethyl] benzyl carbonate
CID 154478941
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 70356313
1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 88721958
(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
CID 139676948
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-[(Z)-1-dimethylsilyloxy-4,4-dimethylpent-2-en-3-yl]-4-oxoazetidin-3-yl]ethyl carbonate
CID 173345580
(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propan-2-amine
CID 101474100
tert-butyl 2-[(2S,3S)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-1-yl]acetate
CID 139757968
benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 67430248
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164
(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10931100

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The IUPAC name of benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate (CID 67796524) is benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate.
What is the SMILES notation for benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The canonical SMILES for benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate is COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccccc3)[C@@H]2C(C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?
The InChIKey is SYFOOTLNYOWWGT-GOUGYXIDSA-N. The full InChI is InChI=1S/C39H53NO7Si/c1-27(25-46-48(8,9)39(3,4)5)36-35(28(2)47-38(42)45-26-31-13-11-10-12-14-31)37(41)40(36)32(23-29-15-19-33(43-6)20-16-29)24-30-17-21-34(44-7)22-18-30/h10-22,27-28,32,35-36H,23-26H2,1-9H3/t27?,28-,35-,36+/m1/s1.
What are the key properties of benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate?
benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate has a molecular weight of 675.94 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate is sourced from PubChem (CID 67796524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).