N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide

C35H45N5O9Si — CID 159725471

IUPACN-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide
SMILESCN(CCOC[C@H]1O[C@@H](N2C=CC(NC(=O)c3ccccc3)NC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H45N5O9Si/c1-35(2,3)50(5,6)49-29-28(42)25(48-33(29)39-17-16-26(37-34(39)46)36-30(43)22-12-8-7-9-13-22)21-47-19-18-38(4)27(41)20-40-31(44)23-14-10-11-15-24(23)32(40)45/h7-17,25-26,28-29,33,42H,18-21H2,1-6H3,(H,36,43)(H,37,46)/t25-,26?,28?,29+,33-/m1/s1
InChIKeyRMKSVLXGWZFANG-KRKNMVPUSA-N
MW707.86 g/mol
LogP2.53
Rot. Bonds12

About N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide

N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide (PubChem CID 159725471) has the molecular formula C35H45N5O9Si and a molecular weight of 707.86 g/mol. Its IUPAC name is N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide
PubChem CID159725471
Molecular FormulaC35H45N5O9Si
Molecular Weight707.86 g/mol
Exact Mass707.30
IUPAC NameN-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide
SMILESCN(CCOC[C@H]1O[C@@H](N2C=CC(NC(=O)c3ccccc3)NC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C35H45N5O9Si/c1-35(2,3)50(5,6)49-29-28(42)25(48-33(29)39-17-16-26(37-34(39)46)36-30(43)22-12-8-7-9-13-22)21-47-19-18-38(4)27(41)20-40-31(44)23-14-10-11-15-24(23)32(40)45/h7-17,25-26,28-29,33,42H,18-21H2,1-6H3,(H,36,43)(H,37,46)/t25-,26?,28?,29+,33-/m1/s1
InChIKeyRMKSVLXGWZFANG-KRKNMVPUSA-N
XLogP2.53
TPSA167.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.86
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide?
The IUPAC name of N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide (CID 159725471) is N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide is CN(CCOC[C@H]1O[C@@H](N2C=CC(NC(=O)c3ccccc3)NC2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide?
The InChIKey is RMKSVLXGWZFANG-KRKNMVPUSA-N. The full InChI is InChI=1S/C35H45N5O9Si/c1-35(2,3)50(5,6)49-29-28(42)25(48-33(29)39-17-16-26(37-34(39)46)36-30(43)22-12-8-7-9-13-22)21-47-19-18-38(4)27(41)20-40-31(44)23-14-10-11-15-24(23)32(40)45/h7-17,25-26,28-29,33,42H,18-21H2,1-6H3,(H,36,43)(H,37,46)/t25-,26?,28?,29+,33-/m1/s1.
What are the key properties of N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide?
N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide has a molecular weight of 707.86 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]ethoxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]benzamide is sourced from PubChem (CID 159725471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).