tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate

C36H61N3O8Si2 — CID 91587170

IUPACtert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3C[C@H]([C@H](O)[C@H](N)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C36H61N3O8Si2/c1-34(2,3)45-32(42)28(37)29(41)25-21-26(31(47-49(13,14)36(7,8)9)30(25)46-48(11,12)35(4,5)6)38-20-19-27(40)39(33(38)43)22-23-15-17-24(44-10)18-16-23/h15-20,25-26,28-31,41H,21-22,37H2,1-14H3/t25-,26-,28+,29+,30?,31?/m1/s1
InChIKeyQAGOMEGNBULPLS-PNBSRYPDSA-N
MW720.07 g/mol
LogP5.44
Rot. Bonds11

About tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate

tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate (PubChem CID 91587170) has the molecular formula C36H61N3O8Si2 and a molecular weight of 720.07 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate
PubChem CID91587170
Molecular FormulaC36H61N3O8Si2
Molecular Weight720.07 g/mol
Exact Mass719.40
IUPAC Nametert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3C[C@H]([C@H](O)[C@H](N)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C36H61N3O8Si2/c1-34(2,3)45-32(42)28(37)29(41)25-21-26(31(47-49(13,14)36(7,8)9)30(25)46-48(11,12)35(4,5)6)38-20-19-27(40)39(33(38)43)22-23-15-17-24(44-10)18-16-23/h15-20,25-26,28-31,41H,21-22,37H2,1-14H3/t25-,26-,28+,29+,30?,31?/m1/s1
InChIKeyQAGOMEGNBULPLS-PNBSRYPDSA-N
XLogP5.44
TPSA144.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.07
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-amino-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]propanoate
CID 46221016
tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 46221678
tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate
CID 10123993
(2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoic acid
CID 87980472
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate
CID 91174393
tert-butyl 2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]acetate
CID 118496235
tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
CID 150054234
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3-hydroxyprop-1-ynyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methoxymethyl]pyrimidine-2,4-dione
CID 100945997
tert-butyl (2S,3S)-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-(chloromethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 135033531
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate (CID 91587170) is tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate is COc1ccc(Cn2c(=O)ccn([C@@H]3C[C@H]([C@H](O)[C@H](N)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)c2=O)cc1.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate?
The InChIKey is QAGOMEGNBULPLS-PNBSRYPDSA-N. The full InChI is InChI=1S/C36H61N3O8Si2/c1-34(2,3)45-32(42)28(37)29(41)25-21-26(31(47-49(13,14)36(7,8)9)30(25)46-48(11,12)35(4,5)6)38-20-19-27(40)39(33(38)43)22-23-15-17-24(44-10)18-16-23/h15-20,25-26,28-31,41H,21-22,37H2,1-14H3/t25-,26-,28+,29+,30?,31?/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate?
tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate has a molecular weight of 720.07 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-amino-3-[(1R,4R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]cyclopentyl]-3-hydroxypropanoate is sourced from PubChem (CID 91587170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).