[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid

C23H33BrN6O4Si — CID 88852829

IUPAC[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](NC(=O)O)CN(c2ccncc2NC(=O)c2nc(Br)ccc2N)C1
InChIInChI=1S/C23H33BrN6O4Si/c1-23(2,3)35(4,5)34-15-10-14(27-22(32)33)12-30(13-15)18-8-9-26-11-17(18)28-21(31)20-16(25)6-7-19(24)29-20/h6-9,11,14-15,27H,10,12-13,25H2,1-5H3,(H,28,31)(H,32,33)/t14-,15+/m0/s1
InChIKeySEZNKNPJRKCQIS-LSDHHAIUSA-N
MW565.55 g/mol
LogP4.31
Rot. Bonds6

About [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid

[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid (PubChem CID 88852829) has the molecular formula C23H33BrN6O4Si and a molecular weight of 565.55 g/mol. Its IUPAC name is [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid
PubChem CID88852829
Molecular FormulaC23H33BrN6O4Si
Molecular Weight565.55 g/mol
Exact Mass564.15
IUPAC Name[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](NC(=O)O)CN(c2ccncc2NC(=O)c2nc(Br)ccc2N)C1
InChIInChI=1S/C23H33BrN6O4Si/c1-23(2,3)35(4,5)34-15-10-14(27-22(32)33)12-30(13-15)18-8-9-26-11-17(18)28-21(31)20-16(25)6-7-19(24)29-20/h6-9,11,14-15,27H,10,12-13,25H2,1-5H3,(H,28,31)(H,32,33)/t14-,15+/m0/s1
InChIKeySEZNKNPJRKCQIS-LSDHHAIUSA-N
XLogP4.31
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid (CID 88852829) is [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](NC(=O)O)CN(c2ccncc2NC(=O)c2nc(Br)ccc2N)C1.
What is the InChIKey of [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid?
The InChIKey is SEZNKNPJRKCQIS-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H33BrN6O4Si/c1-23(2,3)35(4,5)34-15-10-14(27-22(32)33)12-30(13-15)18-8-9-26-11-17(18)28-21(31)20-16(25)6-7-19(24)29-20/h6-9,11,14-15,27H,10,12-13,25H2,1-5H3,(H,28,31)(H,32,33)/t14-,15+/m0/s1.
What are the key properties of [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid?
[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid has a molecular weight of 565.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid is sourced from PubChem (CID 88852829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).