tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

C43H65N3O10Si2 — CID 56931108

IUPACtert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@H]1O[C@@H](n2ccc(=O)n(COCc3ccccc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C43H65N3O10Si2/c1-41(2,3)54-38(48)32(44-39(49)52-28-31-22-18-15-19-23-31)26-33-35(55-57(10,11)42(4,5)6)36(56-58(12,13)43(7,8)9)37(53-33)45-25-24-34(47)46(40(45)50)29-51-27-30-20-16-14-17-21-30/h14-25,32-33,35-37H,26-29H2,1-13H3,(H,44,49)/t32-,33+,35+,36+,37+/m0/s1
InChIKeyGSBBIHADYGTMBY-BHQPXCIASA-N
MW840.18 g/mol
LogP7.89
Rot. Bonds15

About tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 56931108) has the molecular formula C43H65N3O10Si2 and a molecular weight of 840.18 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID56931108
Molecular FormulaC43H65N3O10Si2
Molecular Weight840.18 g/mol
Exact Mass839.42
IUPAC Nametert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@H]1O[C@@H](n2ccc(=O)n(COCc3ccccc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C43H65N3O10Si2/c1-41(2,3)54-38(48)32(44-39(49)52-28-31-22-18-15-19-23-31)26-33-35(55-57(10,11)42(4,5)6)36(56-58(12,13)43(7,8)9)37(53-33)45-25-24-34(47)46(40(45)50)29-51-27-30-20-16-14-17-21-30/h14-25,32-33,35-37H,26-29H2,1-13H3,(H,44,49)/t32-,33+,35+,36+,37+/m0/s1
InChIKeyGSBBIHADYGTMBY-BHQPXCIASA-N
XLogP7.89
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.18
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

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 (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 56930831
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
1-[(2R,3R,4R,5R)-5-[[[(2S,3S,4R,5R)-2-[(4-bromophenyl)sulfanylmethyl]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 178136798
1-[(2R,3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-5-oxo-3,4,7,7a-tetrahydro-2H-furo[2,3-c]pyran-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 10649581
(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
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
tert-butyl (2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 16753518
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 (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 56931108) is tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](C[C@H]1O[C@@H](n2ccc(=O)n(COCc3ccccc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GSBBIHADYGTMBY-BHQPXCIASA-N. The full InChI is InChI=1S/C43H65N3O10Si2/c1-41(2,3)54-38(48)32(44-39(49)52-28-31-22-18-15-19-23-31)26-33-35(55-57(10,11)42(4,5)6)36(56-58(12,13)43(7,8)9)37(53-33)45-25-24-34(47)46(40(45)50)29-51-27-30-20-16-14-17-21-30/h14-25,32-33,35-37H,26-29H2,1-13H3,(H,44,49)/t32-,33+,35+,36+,37+/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 840.18 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 56931108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).