3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide

C26H36BN3O6 — CID 177297152

IUPAC3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide
SMILESCOC[C@H](C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c1ccc(C)nc1C(N)=O
InChIInChI=1S/C26H36BN3O6/c1-17-12-13-19(22(29-17)23(28)31)20(16-33-6)24(32)30-21(14-15-34-18-10-8-7-9-11-18)27-35-25(2,3)26(4,5)36-27/h7-13,20-21H,14-16H2,1-6H3,(H2,28,31)(H,30,32)/t20-,21-/m0/s1
InChIKeyNUYHTWGNVVFLRN-SFTDATJTSA-N
MW497.40 g/mol
LogP2.80
Rot. Bonds11

About 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide

3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 177297152) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide
PubChem CID177297152
Molecular FormulaC26H36BN3O6
Molecular Weight497.40 g/mol
Exact Mass497.27
IUPAC Name3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide
SMILESCOC[C@H](C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c1ccc(C)nc1C(N)=O
InChIInChI=1S/C26H36BN3O6/c1-17-12-13-19(22(29-17)23(28)31)20(16-33-6)24(32)30-21(14-15-34-18-10-8-7-9-11-18)27-35-25(2,3)26(4,5)36-27/h7-13,20-21H,14-16H2,1-6H3,(H2,28,31)(H,30,32)/t20-,21-/m0/s1
InChIKeyNUYHTWGNVVFLRN-SFTDATJTSA-N
XLogP2.80
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide (CID 177297152) is 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide is COC[C@H](C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1)c1ccc(C)nc1C(N)=O.
What is the InChIKey of 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is NUYHTWGNVVFLRN-SFTDATJTSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-17-12-13-19(22(29-17)23(28)31)20(16-33-6)24(32)30-21(14-15-34-18-10-8-7-9-11-18)27-35-25(2,3)26(4,5)36-27/h7-13,20-21H,14-16H2,1-6H3,(H2,28,31)(H,30,32)/t20-,21-/m0/s1.
What are the key properties of 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide?
3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 177297152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).