[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C23H29NO10 — CID 163207545

IUPAC[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C23H29NO10/c1-13(25)30-12-19-22(32-15(3)27)23(33-16(4)28)21(31-14(2)26)18(34-19)10-11-20(29)24-17-8-6-5-7-9-17/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,29)/t18?,19-,21+,22-,23-/m1/s1/i1D,2D,3D,4D
InChIKeyPNTIYTLMAZCBLE-MTPCCDFXSA-N
MW483.51 g/mol
LogP1.53
Rot. Bonds13

About [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 163207545) has the molecular formula C23H29NO10 and a molecular weight of 483.51 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID163207545
Molecular FormulaC23H29NO10
Molecular Weight483.51 g/mol
Exact Mass483.20
IUPAC Name[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C23H29NO10/c1-13(25)30-12-19-22(32-15(3)27)23(33-16(4)28)21(31-14(2)26)18(34-19)10-11-20(29)24-17-8-6-5-7-9-17/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,29)/t18?,19-,21+,22-,23-/m1/s1/i1D,2D,3D,4D
InChIKeyPNTIYTLMAZCBLE-MTPCCDFXSA-N
XLogP1.53
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

N-phenyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 76309947
2,3-Di(acetyloxy)-4-anilino-1-[1,2-di(acetyloxy)ethyl]-4-oxobutyl acetate
CID 228056
3-{4-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-phenyl}-propionic acid
CID 44285871
4-{4-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-phenyl}-butyric acid
CID 44285918
N-(2,4-difluorophenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 44357957
(2R,3S,4R,5S,6R)-5-acetamido-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889151
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
((2R,3S)-3-acetoxy-5-(3-oxo-3-(phenylamino)propyl)tetrahydrofuran-2-yl)methyl acetate
CID 164889173
3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-phenylpropanamide
CID 164889179
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198
(2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-(((2R,3R,4S,5S,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889203
(2R,3S,4R,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889212

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 163207545) is [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(CCC(=O)Nc2ccccc2)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is PNTIYTLMAZCBLE-MTPCCDFXSA-N. The full InChI is InChI=1S/C23H29NO10/c1-13(25)30-12-19-22(32-15(3)27)23(33-16(4)28)21(31-14(2)26)18(34-19)10-11-20(29)24-17-8-6-5-7-9-17/h5-9,18-19,21-23H,10-12H2,1-4H3,(H,24,29)/t18?,19-,21+,22-,23-/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 483.51 g/mol, XLogP of 1.53, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-6-(3-anilino-3-oxopropyl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 163207545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).